Methyl 2-hexa-2,4-diynyl-6-hydroxybenzoate

Details

• Internal ID: d5561d59-fe7b-4e5e-81b2-c51ee79ac7d2
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters > o-Hydroxybenzoic acid esters
• IUPAC Name: methyl 2-hexa-2,4-diynyl-6-hydroxybenzoate
• SMILES (Canonical): CC#CC#CCC1=C(C(=CC=C1)O)C(=O)OC
• SMILES (Isomeric): CC#CC#CCC1=C(C(=CC=C1)O)C(=O)OC
• InChI: InChI=1S/C14H12O3/c1-3-4-5-6-8-11-9-7-10-12(15)13(11)14(16)17-2/h7,9-10,15H,8H2,1-2H3
• InChI Key: MQLPTPFGADWDGZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₂O₃
• Molecular Weight: 228.24 g/mol
• Exact Mass: 228.078644241 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.40

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	95.41%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.62%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.47%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.96%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.74%	86.33%
CHEMBL2535	P11166	Glucose transporter	86.30%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.21%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.38%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.18%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.65%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.37%	95.56%

Plants that contains it

• Argyranthemum adauctum

Cross-Links

• PubChem: 86260304
• LOTUS: LTS0215872
• wikiData: Q105170092