4-(3-Hydroxybut-1-en-1-ylidene)-3,5,5-trimethylcyclohex-2-en-1-one

Details

• Internal ID: 86f3dfff-bb82-4771-91b9-95ae0cd89620
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• SMILES (Canonical): CC1=CC(=O)CC(C1=C=CC(C)O)(C)C
• SMILES (Isomeric): CC1=CC(=O)CC(C1=C=CC(C)O)(C)C
• InChI: InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5,7,10,14H,8H2,1-4H3
• InChI Key: ZYHHDRRWYJNBAN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₂
• Molecular Weight: 206.28 g/mol
• Exact Mass: 206.130679813 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 0.70

Synonyms

• DTXSID50575970
• ZYHHDRRWYJNBAN-UHFFFAOYSA-N
• 4-(3-Hydroxybut-1-en-1-ylidene)-3,5,5-trimethylcyclohex-2-en-1-one
• 9-Hydroxymegastigma-4,6,7-trien-3-one
• Megastigma-4,6,7-trien-3-one, 9-hydroxy

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	95.86%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.03%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.91%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.15%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.42%	94.45%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	88.54%	85.30%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.01%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.98%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	85.36%	94.75%
CHEMBL4208	P20618	Proteasome component C5	84.65%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.25%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.74%	89.00%

Plants that contains it

• Vitis vinifera

Cross-Links

• PubChem: 15624538
• LOTUS: LTS0083937
• wikiData: Q82465463