4-(3,3-Dimethylpenta-1,4-dienyl)phenol

Details

• Internal ID: ec75fedf-1c81-4b98-ae24-9310ba054c29
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 4-(3,3-dimethylpenta-1,4-dienyl)phenol
• SMILES (Canonical): CC(C)(C=C)C=CC1=CC=C(C=C1)O
• SMILES (Isomeric): CC(C)(C=C)C=CC1=CC=C(C=C1)O
• InChI: InChI=1S/C13H16O/c1-4-13(2,3)10-9-11-5-7-12(14)8-6-11/h4-10,14H,1H2,2-3H3
• InChI Key: DKVQOAMBVKKPAM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O
• Molecular Weight: 188.26 g/mol
• Exact Mass: 188.120115130 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 4.20

Synonyms

• 471295-16-6
• DTXSID60327942
• NCI60_037643

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
CHEMBL242	Q92731	Estrogen receptor beta	95.85%	98.35%
CHEMBL1951	P21397	Monoamine oxidase A	94.82%	91.49%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	90.52%	90.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.26%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.83%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.96%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	85.58%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.20%	86.33%
CHEMBL2039	P27338	Monoamine oxidase B	80.82%	92.51%

Plants that contains it

• Cullen corylifolium

Cross-Links

• PubChem: 397484
• LOTUS: LTS0204150
• wikiData: Q82090093