Dehydroconiferyl alcohol

Details

• Internal ID: 37c46519-8444-4e2c-8cfe-19c3028e29f2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Alkyl aryl ethers
• IUPAC Name: 4-[(E)-3-hydroxyprop-1-enyl]-2-methoxycyclohexa-1,3-dien-5-yn-1-ol
• SMILES (Canonical): COC1=C(C#CC(=C1)C=CCO)O
• SMILES (Isomeric): COC1=C(C#CC(=C1)/C=C/CO)O
• InChI: InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-3,7,11-12H,6H2,1H3/b3-2+
• InChI Key: HNEUSEOVPDUIEU-NSCUHMNNSA-N
• Popularity: 20 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₃
• Molecular Weight: 178.18 g/mol
• Exact Mass: 178.062994177 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 0.30

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.21%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.98%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.35%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.11%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.99%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.16%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	82.45%	90.20%
CHEMBL3401	O75469	Pregnane X receptor	80.20%	94.73%
CHEMBL4208	P20618	Proteasome component C5	80.20%	90.00%

Plants that contains it

• Aglaia leptantha
• Habranthus brachyandrus
• Magnolia biondii
• Urtica dioica

Cross-Links

• PubChem: 129638468
• LOTUS: LTS0198839
• wikiData: Q104400368