2-(3,7-Dimethylocta-2,6-dien-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione

Details

• Internal ID: 16bac360-ba8e-47a8-9e5d-88a06d2069ce
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones
• IUPAC Name: 2-(3,7-dimethylocta-2,6-dienyl)-5-methylcyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): CC1=CC(=O)C(=CC1=O)CC=C(C)CCC=C(C)C
• SMILES (Isomeric): CC1=CC(=O)C(=CC1=O)CC=C(C)CCC=C(C)C
• InChI: InChI=1S/C17H22O2/c1-12(2)6-5-7-13(3)8-9-15-11-16(18)14(4)10-17(15)19/h6,8,10-11H,5,7,9H2,1-4H3
• InChI Key: CQGRQMXSGDQKJN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₂
• Molecular Weight: 258.35 g/mol
• Exact Mass: 258.161979940 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 4.20

Synonyms

• 20227-76-3
• 2-(3,7-Dimethylocta-2,6-dien-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione

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
CHEMBL2581	P07339	Cathepsin D	93.08%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.22%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.84%	92.08%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.95%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.77%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.22%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.35%	96.09%

Plants that contains it

• Pyrola media

Cross-Links

• PubChem: 53440681
• LOTUS: LTS0068608
• wikiData: Q82634704