Agn-PC-0jram3

Details

• Internal ID: 8b05d9c2-d3c0-4888-9762-a21c9a7155c3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 3-(3,7-dimethylocta-2,6-dienyl)-4-hydroxybenzoic acid
• SMILES (Canonical): CC(=CCCC(=CCC1=C(C=CC(=C1)C(=O)O)O)C)C
• SMILES (Isomeric): CC(=CCCC(=CCC1=C(C=CC(=C1)C(=O)O)O)C)C
• InChI: InChI=1S/C17H22O3/c1-12(2)5-4-6-13(3)7-8-14-11-15(17(19)20)9-10-16(14)18/h5,7,9-11,18H,4,6,8H2,1-3H3,(H,19,20)
• InChI Key: HKIMBCGCVPYUTJ-UHFFFAOYSA-N
• Popularity: 5 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): 57.50 Ų
• XlogP: 4.90

Synonyms

• AGN-PC-0JRAM3
• DTXSID60331529
• 4-hydroxy-3-(3,7-dimethylocta-2,6-dienyl)-benzoic acid

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	95.66%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.59%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.45%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	91.15%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.07%	86.33%
CHEMBL2581	P07339	Cathepsin D	89.93%	98.95%
CHEMBL3194	P02766	Transthyretin	88.84%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.75%	95.56%
CHEMBL4208	P20618	Proteasome component C5	85.60%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.52%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.02%	96.09%

Plants that contains it

• Lithospermum erythrorhizon
• Piper aduncum
• Piper gaudichaudianum
• Piper murrayanum

Cross-Links

• PubChem: 440812
• LOTUS: LTS0039928
• wikiData: Q82096648