4-[(E)-2-[(2S)-1-methylpiperidin-2-yl]ethenyl]phenol

Details

• Internal ID: 63c0abf1-d4e2-418e-b15f-20b425b33fb3
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 4-[(E)-2-[(2S)-1-methylpiperidin-2-yl]ethenyl]phenol
• SMILES (Canonical): CN1CCCCC1C=CC2=CC=C(C=C2)O
• SMILES (Isomeric): CN1CCCC[C@H]1/C=C/C2=CC=C(C=C2)O
• InChI: InChI=1S/C14H19NO/c1-15-11-3-2-4-13(15)8-5-12-6-9-14(16)10-7-12/h5-10,13,16H,2-4,11H2,1H3/b8-5+/t13-/m0/s1
• InChI Key: UKYRYYDKRQVYHH-LJLILKBBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₉NO
• Molecular Weight: 217.31 g/mol
• Exact Mass: 217.146664230 g/mol
• Topological Polar Surface Area (TPSA): 23.50 Ų
• XlogP: 2.90

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.34%	96.09%
CHEMBL242	Q92731	Estrogen receptor beta	91.55%	98.35%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.76%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.67%	98.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	89.05%	93.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.89%	95.89%
CHEMBL5203	P33316	dUTP pyrophosphatase	87.68%	99.18%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.79%	89.62%
CHEMBL4208	P20618	Proteasome component C5	85.26%	90.00%
CHEMBL206	P03372	Estrogen receptor alpha	82.81%	97.64%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.78%	100.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.28%	93.99%

Plants that contains it

• Caulophyllum thalictroides

Cross-Links

• PubChem: 50901754
• LOTUS: LTS0110669
• wikiData: Q105274973