Heptanal

Odors

Receptor Interaction

Odor Profile

Strength: high
Evidences:

11876768

Gaillard I, Rouquier S, Pin JP, Mollard P, Richard S, Barnabé C, Demaille J, Giorgi D. A single olfactory receptor specifically binds a set of odorant molecules. Eur J Neurosci. 2002 Feb;15(3):409-18. doi: 10.1046/j.0953-816x.2001.01871.x. 

11943806

Bozza T, Feinstein P, Zheng C, Mombaerts P. Odorant receptor expression defines functional units in the mouse olfactory system. J Neurosci. 2002 Apr 15;22(8):3033-43. doi: 10.1523/JNEUROSCI.22-08-03033.2002

15647465

Sanz G, Schlegel C, Pernollet JC, Briand L. Comparison of odorant specificity of two human olfactory receptors from different phylogenetic classes and evidence for antagonism. Chem Senses. 2005 Jan;30(1):69-80. doi: 10.1093/chemse/bji002.

17601748

Schmiedeberg K, Shirokova E, Weber HP, Schilling B, Meyerhof W, Krautwurst D. Structural determinants of odorant recognition by the human olfactory receptors OR1A1 and OR1A2. J Struct Biol. 2007 Sep;159(3):400-12. doi: 10.1016/j.jsb.2007.04.013.

18682606

Yoshikawa K, Touhara K. Myr-Ric-8A enhances G(alpha15)-mediated Ca2+ response of vertebrate olfactory receptors. Chem Senses. 2009 Jan;34(1):15-23. doi: 10.1093/chemse/bjn047. 

19261596

Saito H, Chi Q, Zhuang H, Matsunami H, Mainland JD. Odor coding by a Mammalian receptor repertoire. Sci Signal. 2009 Mar 3;2(60):ra9. doi: 10.1126/scisignal.2000016.

19923288

Oka Y, Takai Y, Touhara K. Nasal airflow rate affects the sensitivity and pattern of glomerular odorant responses in the mouse olfactory bulb. J Neurosci. 2009 Sep 30;29(39):12070-8. doi: 10.1523/JNEUROSCI.1415-09.2009.

20608641

Kurland MD, Newcomer MB, Peterlin Z, Ryan K, Firestein S, Batista VS. Discrimination of saturated aldehydes by the rat I7 olfactory receptor. Biochemistry. 2010 Aug 3;49(30):6302-4. doi: 10.1021/bi100976w.

21700676

Liu X, Su X, Wang F, Huang Z, Wang Q, Li Z, Zhang R, Wu L, Pan Y, Chen Y, Zhuang H, Chen G, Shi T, Zhang J. ODORactor: a web server for deciphering olfactory coding. Bioinformatics. 2011 Aug 15;27(16):2302-3. doi: 10.1093/bioinformatics/btr385.

View

Veithen A, Wilkin F, Philippeau M. OR1D2 is a broadly tuned human olfactory receptor. Chem Senses. 2015

View

Modena D, Trentini M, Corsini M, Bombaci A, Giorgetti A. OlfactionDB: A Database of Olfactory Receptors and Their Ligands. Adv. In Life Sci. 2011, 1:1-5. doi: 10.5923/j.als.20110101.01

General Information

Common Name: Heptanal
IUPAC Name: heptanal
Molecular Formula: C7H14O
SMILES: CCCCCCC=O
Inchi: 1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3
Inchi Key: FXHGMKSSBGDXIY-UHFFFAOYSA-N
Cas No: 111-71-7

Functional Group

Aldehydes

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 8130
Zinc: ZINC1577197
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 114.19
Mass (g/mol) 114.104
Molar Refractivity 35.96
Net Charge
HBD
HBA 1
Rt Bonds 5
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C) -43.00 to -42.00
Boiling Point (°C@760.00mm Hg) 152.00 to 153.00
Vapor Pressure (mmHg@25.00 °C) 3.854
Vapor Density (Air =1) 3.9
Fraction Csp3 0.86
LogP 2.156
iLOGP 2.01
XLOGP3 2.32
WLOGP 2.16
MLOGP 1.74
ESOL Log S -1.68
ESOL Solubility (mg/ml) 2.39
ESOL Solubility (mol/l) 0.021
ESOL Class: esol_class Very soluble
Ali Log S -2.32
Ali Solubility (mg/ml) 0.55
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.18
Silicos-IT Solubility (mg/ml) 0.75
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.35
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.048
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.455
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0