2-[4-[(E)-5-hydroxy-4-methylpent-3-enyl]furan-2-yl]cyclohexa-2,5-diene-1,4-dione

Details

• Internal ID: 4792b345-478b-47a3-8993-3658b70fcf13
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones
• IUPAC Name: 2-[4-[(E)-5-hydroxy-4-methylpent-3-enyl]furan-2-yl]cyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): CC(=CCCC1=COC(=C1)C2=CC(=O)C=CC2=O)CO
• SMILES (Isomeric): C/C(=C\CCC1=COC(=C1)C2=CC(=O)C=CC2=O)/CO
• InChI: InChI=1S/C16H16O4/c1-11(9-17)3-2-4-12-7-16(20-10-12)14-8-13(18)5-6-15(14)19/h3,5-8,10,17H,2,4,9H2,1H3/b11-3+
• InChI Key: XPIIROKFSGXAHX-QDEBKDIKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₄
• Molecular Weight: 272.29 g/mol
• Exact Mass: 272.10485899 g/mol
• Topological Polar Surface Area (TPSA): 67.50 Ų
• XlogP: 1.70

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	96.72%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.50%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.75%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	89.56%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.36%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.78%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.27%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.14%	89.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.42%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.61%	99.17%

Plants that contains it

• Lithospermum erythrorhizon

Cross-Links

• PubChem: 102120040
• LOTUS: LTS0160584
• wikiData: Q105338381