4-Hydroxy-6-(6-hydroxy-5-methylheptyl)-3-methylpyran-2-one

Details

• Internal ID: a3fe6933-abc7-477d-bfdb-231b61d3cbf8
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 4-hydroxy-6-(6-hydroxy-5-methylheptyl)-3-methylpyran-2-one
• SMILES (Canonical): CC1=C(C=C(OC1=O)CCCCC(C)C(C)O)O
• SMILES (Isomeric): CC1=C(C=C(OC1=O)CCCCC(C)C(C)O)O
• InChI: InChI=1S/C14H22O4/c1-9(11(3)15)6-4-5-7-12-8-13(16)10(2)14(17)18-12/h8-9,11,15-16H,4-7H2,1-3H3
• InChI Key: LJJULVAJFMKOPA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₄
• Molecular Weight: 254.32 g/mol
• Exact Mass: 254.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.60

Synonyms

There are no found synonyms.

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
CHEMBL2581	P07339	Cathepsin D	97.82%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.92%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.05%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.28%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.34%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.56%	95.56%
CHEMBL4581	P52732	Kinesin-like protein 1	85.51%	93.18%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.94%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.63%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.20%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.15%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163041381
• LOTUS: LTS0078127
• wikiData: Q104171006