6-Phytyltoluquinone

Details

• Internal ID: d5f08514-edff-4370-9d3f-0fe8fa3a9b9e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 3-methyl-4-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-3,5-diene-1,2-dione
• SMILES (Canonical): CC1=C(C=CC(=O)C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C
• SMILES (Isomeric): CC1=C(C=CC(=O)C1=O)C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C
• InChI: InChI=1S/C27H44O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-18-19-26(28)27(29)24(25)6/h16,18-22H,7-15,17H2,1-6H3/b23-16+/t21-,22-/m1/s1
• InChI Key: RVNBJTUBUZBXQW-UOFXASEASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₄O₂
• Molecular Weight: 400.60 g/mol
• Exact Mass: 400.334130642 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 9.40

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
CHEMBL2581	P07339	Cathepsin D	95.96%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	92.87%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.48%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.29%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.60%	93.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.33%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.63%	96.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.91%	85.94%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.32%	96.90%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.02%	94.45%
CHEMBL2039	P27338	Monoamine oxidase B	82.68%	92.51%
CHEMBL1907	P15144	Aminopeptidase N	81.88%	93.31%

Plants that contains it

• Calendula officinalis

Cross-Links

• PubChem: 129669797
• LOTUS: LTS0095850
• wikiData: Q105246134