4-(3,7-Dimethylocta-2,6-dienyl)-5-methyl-2-(3-methylbut-2-enyl)benzene-1,3-diol

Details

• Internal ID: 0669471d-5452-406e-87a5-46a4415eae69
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-(3,7-dimethylocta-2,6-dienyl)-5-methyl-2-(3-methylbut-2-enyl)benzene-1,3-diol
• SMILES (Canonical): CC1=CC(=C(C(=C1CC=C(C)CCC=C(C)C)O)CC=C(C)C)O
• SMILES (Isomeric): CC1=CC(=C(C(=C1CC=C(C)CCC=C(C)C)O)CC=C(C)C)O
• InChI: InChI=1S/C22H32O2/c1-15(2)8-7-9-17(5)11-13-19-18(6)14-21(23)20(22(19)24)12-10-16(3)4/h8,10-11,14,23-24H,7,9,12-13H2,1-6H3
• InChI Key: PPRBUIHMPCALQT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₂O₂
• Molecular Weight: 328.50 g/mol
• Exact Mass: 328.240230259 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 7.30

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	98.09%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.66%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	93.37%	91.49%
CHEMBL2581	P07339	Cathepsin D	91.34%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.27%	92.08%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.97%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.09%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.08%	99.15%
CHEMBL4208	P20618	Proteasome component C5	82.71%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.04%	86.33%

Plants that contains it

• Peperomia oreophila

Cross-Links

• PubChem: 162899725
• LOTUS: LTS0202180
• wikiData: Q105213012