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Dehydrodivanillin

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium

General Information

Common Name: Dehydrodivanillin
IUPAC Name: 3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde
Molecular Formula: C16H14O6
SMILES: COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)C=O)OC)O)C=O
Inchi: 1S/C16H14O6/c1-21-13-5-9(7-17)3-11(15(13)19)12-4-10(8-18)6-14(22-2)16(12)20/h3-8,19-20H,1-2H3
Inchi Key: NSTQUZVZBUTVPY-UHFFFAOYSA-N
Cas No: 2092-49-1

Functional Group

Alcohols
Aldehydes
Ethers

Drug Likeness

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

Cross References

PubChem: 95086
Zinc: ZINC1747302
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 302.28
Mass (g/mol) 302.079
Molar Refractivity 79.68
Net Charge -1
HBD 2
HBA 6
Rt Bonds 5
Rings 2
TPSA 93.06
Hetero Atoms 6
Heavy Atoms 22
Aromatic Heavy Atoms 12
Melting Point (°C) 315
Boiling Point (°C@760.00mm Hg) 486.00 to 487.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.12
LogP 2.407
iLOGP 2.12
XLOGP3 1.70
WLOGP 2.41
MLOGP 0.46
ESOL Log S -2.86
ESOL Solubility (mg/ml) 0.418
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.27
Ali Solubility (mg/ml) 0.16
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.91
Silicos-IT Solubility (mg/ml) 0.04
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.94
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.779
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 1
Ames mutagenesis 0
Acute Oral Toxicity 1.579
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0