2-(3,7-Dimethylocta-2,6-dien-1-yl)-6-methylbenzo-1,4-quinone

Details

• Internal ID: d79318aa-b284-4bfb-ad95-58bc2a7a9d74
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones
• IUPAC Name: 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): CC1=CC(=O)C=C(C1=O)CC=C(C)CCC=C(C)C
• SMILES (Isomeric): CC1=CC(=O)C=C(C1=O)C/C=C(\C)/CCC=C(C)C
• InChI: InChI=1S/C17H22O2/c1-12(2)6-5-7-13(3)8-9-15-11-16(18)10-14(4)17(15)19/h6,8,10-11H,5,7,9H2,1-4H3/b13-8+
• InChI Key: VDDALGSXMJYSIM-MDWZMJQESA-N
• Popularity: 3 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

• 2-(3,7-dimethylocta-2,6-dien-1-yl)-6-methylbenzo-1,4-quinone
• BDBM50259940
• 2,5-cyclohexadiene-1,4-dione, 2-(3,7-dimethyl-2,6-octadienyl)-6-methyl-
• 2-[(2e)-3,7-dimethyl-2,6-octadienyl]-6-methyl-2,5-cyclohexadiene-1,4-dione
• 2-[(2E)-3,7-dimethyl-2,6-octadienyl]-6-methyl-2,5-cyclohexadine-1,4-one
• InChI=1/C17H22O2/c1-12(2)6-5-7-13(3)8-9-15-11-16(18)10-14(4)17(15)19/h6,8,10-11H,5,7,9H2,1-4H3/b13-8

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	200 nM	IC50	PMID: 21397370

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	92.63%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.22%	92.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.09%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.73%	98.95%

Plants that contains it

• Atractylodes lancea

Cross-Links

• PubChem: 642530
• NPASS: NPC191337
• ChEMBL: CHEMBL470129
• LOTUS: LTS0268523
• wikiData: Q105284087