(4R)-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohexene-1-carboxylic acid

Details

• Internal ID: 2e669884-3c06-4ca0-8473-fe7b158e6548
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (4R)-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohexene-1-carboxylic acid
• SMILES (Canonical): CC(CC(=O)C=C(C)C)C1CCC(=CC1)C(=O)O
• SMILES (Isomeric): C[C@@H](CC(=O)C=C(C)C)[C@@H]1CCC(=CC1)C(=O)O
• InChI: InChI=1S/C15H22O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h6,8,11-12H,4-5,7,9H2,1-3H3,(H,17,18)/t11-,12-/m0/s1
• InChI Key: CUUFUIWPYJIJGQ-RYUDHWBXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 3.30

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.82%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.77%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.62%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.22%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.36%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.19%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.17%	93.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.13%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.40%	99.17%

Plants that contains it

• Abies sachalinensis

Cross-Links

• PubChem: 15558836
• LOTUS: LTS0125386
• wikiData: Q104970504