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

Details

• Internal ID: 6c8e471d-6080-4d4b-bf3a-dd33396c0b84
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2E)-6-[(1R)-4-formylcyclohex-3-en-1-yl]-2-methylhepta-2,6-dienoic acid
• SMILES (Canonical): CC(=CCCC(=C)C1CCC(=CC1)C=O)C(=O)O
• SMILES (Isomeric): C/C(=C\CCC(=C)[C@@H]1CCC(=CC1)C=O)/C(=O)O
• InChI: InChI=1S/C15H20O3/c1-11(4-3-5-12(2)15(17)18)14-8-6-13(10-16)7-9-14/h5-6,10,14H,1,3-4,7-9H2,2H3,(H,17,18)/b12-5+/t14-/m0/s1
• InChI Key: PVVVTFHRBLVGBX-CLUXPMKYSA-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: 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	96.33%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.83%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.29%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.76%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	87.08%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.47%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.98%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.34%	100.00%

Plants that contains it

• Calea sickii

Cross-Links

• PubChem: 163032020
• LOTUS: LTS0264827
• wikiData: Q105215626