(E,6S)-2-methyl-6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enal

Details

• Internal ID: 8d2279f3-c200-4864-bb0e-0a5e47e48da1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (E,6S)-2-methyl-6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enal
• SMILES (Canonical): CC1=CC(=O)C(=CC1=O)C(C)CCC=C(C)C=O
• SMILES (Isomeric): CC1=CC(=O)C(=CC1=O)[C@@H](C)CC/C=C(\C)/C=O
• InChI: InChI=1S/C15H18O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7-9,11H,4,6H2,1-3H3/b10-5+/t11-/m0/s1
• InChI Key: RBVBEULSUHQTPE-UAWPZABVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.125594432 g/mol
• Topological Polar Surface Area (TPSA): 51.20 Ų
• XlogP: 2.10

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	96.14%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.74%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	89.55%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	87.93%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.48%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.90%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.11%	90.71%

Plants that contains it

• Helianthus annuus

Cross-Links

• PubChem: 101725257
• LOTUS: LTS0048810
• wikiData: Q105233365