9-(Furan-3-yl)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid

Details

• Internal ID: 2df097ef-df0f-4cda-948d-374ab997935f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 9-(furan-3-yl)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid
• SMILES (Canonical): CC(=CCCC(=CCCC(=CCCC1=COC=C1)C)C(=O)O)C
• SMILES (Isomeric): CC(=CCCC(=CCCC(=CCCC1=COC=C1)C)C(=O)O)C
• InChI: InChI=1S/C20H28O3/c1-16(2)7-4-11-19(20(21)22)12-6-9-17(3)8-5-10-18-13-14-23-15-18/h7-8,12-15H,4-6,9-11H2,1-3H3,(H,21,22)
• InChI Key: UKHQJOTZHQQZBX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₃
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.20384475 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 5.60

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
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.66%	92.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.01%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	92.43%	94.73%
CHEMBL2581	P07339	Cathepsin D	92.00%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.93%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.84%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.17%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.14%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	83.64%	90.17%

Plants that contains it

• Egletes viscosa
• Gutierrezia resinosa
• Nidorella welwitschii

Cross-Links

• PubChem: 368919
• LOTUS: LTS0186964
• wikiData: Q105274555