2-Eicosanone

Details

• Internal ID: b1c037ea-2aac-45d8-9f48-086a6bd09e04
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: icosan-2-one
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCC(=O)C
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCC(=O)C
• InChI: InChI=1S/C20H40O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)21/h3-19H2,1-2H3
• InChI Key: GARHHHWGJIXLDK-UHFFFAOYSA-N
• Popularity: 16 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₄₀O
• Molecular Weight: 296.50 g/mol
• Exact Mass: 296.307915895 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 9.00

Synonyms

• methyl octadecyl ketone
• icosan-2-one
• SCHEMBL966763

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.66%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.03%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.69%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.12%	92.08%
CHEMBL230	P35354	Cyclooxygenase-2	88.97%	89.63%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.93%	97.29%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.52%	85.94%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.73%	92.86%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.06%	96.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.20%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.26%	94.33%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.23%	91.81%

Plants that contains it

• Euonymus latifolius
• Hamamelis virginiana

Cross-Links

• PubChem: 13592265
• LOTUS: LTS0187517
• wikiData: Q105005595