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Dihydrojasmone

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

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.

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: Dihydrojasmone
IUPAC Name: 3-methyl-2-pentylcyclopent-2-en-1-one
Molecular Formula: C11H18O
SMILES: CCCCCC1=C(CCC1=O)C
Inchi: 1S/C11H18O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h3-8H2,1-2H3
Inchi Key: YCIXWYOBMVNGTB-UHFFFAOYSA-N
Cas No: 1128-08-1

Functional Group

Esters
Ketones

Drug Likeness

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

Cross References

PubChem: 62378
Zinc: ZINC4521084
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 166.26
Mass (g/mol) 166.136
Molar Refractivity 52.60
Net Charge
HBD
HBA 1
Rt Bonds 4
Rings 1
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 112.00 @ 7.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.01
Vapor Density (Air =1)
Fraction Csp3 0.73
LogP 3.246
iLOGP 2.67
XLOGP3 2.88
WLOGP 3.25
MLOGP 2.49
ESOL Log S -2.42
ESOL Solubility (mg/ml) 0.63
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -2.90
Ali Solubility (mg/ml) 0.21
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.51
Silicos-IT Solubility (mg/ml) 0.05
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.27
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.732
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.704
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