1-(3,3-Dimethyloxiran-2-yl)-3-methylpenta-2,4-dien-1-ol

Details

• Internal ID: dd36e4b3-7d87-4bbf-bf1e-02544e940921
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: 1-(3,3-dimethyloxiran-2-yl)-3-methylpenta-2,4-dien-1-ol
• SMILES (Canonical): CC(=CC(C1C(O1)(C)C)O)C=C
• SMILES (Isomeric): CC(=CC(C1C(O1)(C)C)O)C=C
• InChI: InChI=1S/C10H16O2/c1-5-7(2)6-8(11)9-10(3,4)12-9/h5-6,8-9,11H,1H2,2-4H3
• InChI Key: CBSSJRUNXRLTBZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₂
• Molecular Weight: 168.23 g/mol
• Exact Mass: 168.115029749 g/mol
• Topological Polar Surface Area (TPSA): 32.80 Ų
• XlogP: 1.80

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.41%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.24%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.98%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.39%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	83.67%	91.49%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.86%	89.05%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.21%	95.58%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	81.17%	97.34%

Plants that contains it

• Cineraria erodioides

Cross-Links

• PubChem: 130128097
• LOTUS: LTS0066820
• wikiData: Q104952767