(2E)-6-[(1R)-4-(acetyloxymethyl)cyclohex-3-en-1-yl]-2-methylhepta-2,6-dienoic acid

Details

• Internal ID: f5c19f81-0409-440c-9764-6e9014f65534
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2E)-6-[(1R)-4-(acetyloxymethyl)cyclohex-3-en-1-yl]-2-methylhepta-2,6-dienoic acid
• SMILES (Canonical): CC(=CCCC(=C)C1CCC(=CC1)COC(=O)C)C(=O)O
• SMILES (Isomeric): C/C(=C\CCC(=C)[C@@H]1CCC(=CC1)COC(=O)C)/C(=O)O
• InChI: InChI=1S/C17H24O4/c1-12(5-4-6-13(2)17(19)20)16-9-7-15(8-10-16)11-21-14(3)18/h6-7,16H,1,4-5,8-11H2,2-3H3,(H,19,20)/b13-6+/t16-/m0/s1
• InChI Key: CHHBOUOBKUQWFC-XNWJVHIKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₄
• Molecular Weight: 292.40 g/mol
• Exact Mass: 292.16745924 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 3.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.04%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.74%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.08%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.52%	97.25%
CHEMBL2581	P07339	Cathepsin D	86.71%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	85.67%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.73%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.00%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.45%	95.56%
CHEMBL4208	P20618	Proteasome component C5	82.37%	90.00%

Plants that contains it

• Calea sickii

Cross-Links

• PubChem: 162917150
• LOTUS: LTS0141656
• wikiData: Q104958768