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Ethyl vanillin

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

11487625

Kajiya K, Inaki K, Tanaka M, Haga T, Kataoka H, Touhara K. Molecular bases of odor discrimination: Reconstitution of olfactory receptors that recognize overlapping sets of odorants. J Neurosci. 2001 Aug 15;21(16):6018-25. doi: 10.1523/JNEUROSCI.21-16-06018.2001

14983052

Malnic B, Godfrey PA, Buck LB. The human olfactory receptor gene family. Proc Natl Acad Sci U S A. 2004 Feb 24;101(8):2584-9. doi: 10.1073/pnas.0307882100. Erratum in: Proc Natl Acad Sci U S A. 2004 May 4;101(18):7205.

26221959

Harini K, Sowdhamini R. Computational Approaches for Decoding Select Odorant-Olfactory Receptor Interactions Using Mini-Virtual Screening. PLoS One. 2015 Jul 29;10(7):e0131077. doi: 10.1371/journal.pone.0131077.

25977809

Mainland JD, Li YR, Zhou T, Liu WL, Matsunami H. Human olfactory receptor responses to odorants. Sci Data. 2015 Feb 3;2:150002. doi: 10.1038/sdata.2015.2.

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.

General Information

Common Name: Ethyl vanillin
IUPAC Name: 3-ethoxy-4-hydroxybenzaldehyde
Molecular Formula: C9H10O3
SMILES: CCOC1=C(C=CC(=C1)C=O)O
Inchi: 1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3
Inchi Key: CBOQJANXLMLOSS-UHFFFAOYSA-N
Cas No: 121-32-4

Functional Group

Aldehydes
Esters
Ethers
Phenol

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 8467
Zinc: ZINC2567934
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 166.17
Mass (g/mol) 166.063
Molar Refractivity 45.15
Net Charge
HBD 1
HBA 3
Rt Bonds 3
Rings 1
TPSA 46.53
Hetero Atoms 3
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C) 76.00 to 78.00
Boiling Point (°C@760.00mm Hg) 285.00 to 294.00
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1)
Fraction Csp3 0.22
LogP 1.603
iLOGP 1.82
XLOGP3 1.58
WLOGP 1.60
MLOGP 0.83
ESOL Log S -2.04
ESOL Solubility (mg/ml) 1.52
ESOL Solubility (mol/l) 0.009
ESOL Class: esol_class Soluble
Ali Log S -2.17
Ali Solubility (mg/ml) 1.13
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.29
Silicos-IT Solubility (mg/ml) 0.84
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) -6.19
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.973
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.786
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