6-(6-Hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl)-2-methylhept-2-enal

Details

• Internal ID: 7e30791c-3173-4328-ad29-0f40477ace97
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 6-(6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl)-2-methylhept-2-enal
• SMILES (Canonical): CC1=CC(C(=CC1=O)C(C)CCC=C(C)C=O)O
• SMILES (Isomeric): CC1=CC(C(=CC1=O)C(C)CCC=C(C)C=O)O
• InChI: InChI=1S/C15H20O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7-9,11,15,18H,4,6H2,1-3H3
• InChI Key: UZLYFZDXWGWUGA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 1.60

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	96.51%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.97%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.22%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	85.72%	94.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.40%	90.08%
CHEMBL3401	O75469	Pregnane X receptor	82.38%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.76%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.67%	90.71%

Plants that contains it

• Helianthus annuus

Cross-Links

• PubChem: 78384981
• LOTUS: LTS0191667
• wikiData: Q105282301