3,7-Dimethylocta-2,6-dienyl 4-hydroxybenzoate

Details

• Internal ID: 2be9425e-fe41-4b2f-944b-900369229419
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters
• IUPAC Name: 3,7-dimethylocta-2,6-dienyl 4-hydroxybenzoate
• SMILES (Canonical): CC(=CCCC(=CCOC(=O)C1=CC=C(C=C1)O)C)C
• SMILES (Isomeric): CC(=CCCC(=CCOC(=O)C1=CC=C(C=C1)O)C)C
• InChI: InChI=1S/C17H22O3/c1-13(2)5-4-6-14(3)11-12-20-17(19)15-7-9-16(18)10-8-15/h5,7-11,18H,4,6,12H2,1-3H3
• InChI Key: ZMIOERHZBVVFLW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₃
• Molecular Weight: 274.35 g/mol
• Exact Mass: 274.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 4.80

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
CHEMBL3060	Q9Y345	Glycine transporter 2	92.36%	99.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	91.95%	93.10%
CHEMBL2581	P07339	Cathepsin D	90.45%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.45%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.76%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.42%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.23%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.63%	91.11%
CHEMBL4208	P20618	Proteasome component C5	85.18%	90.00%

Plants that contains it

• Piper crassinervium

Cross-Links

• PubChem: 162820365
• LOTUS: LTS0213149
• wikiData: Q104202564