(Z)-1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-2-en-1-one

Details

• Internal ID: 5dca22fa-7a41-4f0d-9e68-91a6efb67667
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Enones
• IUPAC Name: (Z)-1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-2-en-1-one
• SMILES (Canonical): CC=CC(=O)C1=C(CC(CC1(C)C)O)C
• SMILES (Isomeric): C/C=C\C(=O)C1=C(C[C@@H](CC1(C)C)O)C
• InChI: InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3/b6-5-/t10-/m0/s1
• InChI Key: UPRXEFYRIACHQZ-OMMCCPJFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₂
• Molecular Weight: 208.30 g/mol
• Exact Mass: 208.146329876 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.10

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	94.37%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.96%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.53%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.66%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.74%	90.17%

Plants that contains it

• Nicotiana tabacum
• Prunus persica
• Vitis vinifera

Cross-Links

• PubChem: 98100488
• LOTUS: LTS0225864
• wikiData: Q104253616