4-Hydroxy-3,5,5-trimethyl-4-(3-oxo-1-butenyl)-2-cyclohexen-1-one

Details

• Internal ID: 024af0a3-7e16-46a8-80be-4ae98ecba6b0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-hydroxy-3,5,5-trimethyl-4-(3-oxobut-1-enyl)cyclohex-2-en-1-one
• SMILES (Canonical): CC1=CC(=O)CC(C1(C=CC(=O)C)O)(C)C
• SMILES (Isomeric): CC1=CC(=O)CC(C1(C=CC(=O)C)O)(C)C
• InChI: InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3
• InChI Key: JJRYPZMXNLLZFH-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₃
• Molecular Weight: 222.28 g/mol
• Exact Mass: 222.125594432 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 0.50

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.44%	95.56%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	91.12%	85.30%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.74%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.50%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.34%	86.33%
CHEMBL4208	P20618	Proteasome component C5	86.36%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.32%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	84.63%	94.75%
CHEMBL2581	P07339	Cathepsin D	83.86%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.65%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.63%	99.23%

Plants that contains it

• Buphthalmum salicifolium
• Chenopodium album
• Cucumis sativus
• Dendrobium loddigesii
• Euphorbia helioscopia
• Euphorbia lagascae
• Helianthus annuus
• Helianthus heterophyllus
• Houttuynia cordata
• Physalis peruviana
• Piper sarmentosum
• Rhaphidophora decursiva
• Salvia chinensis
• Salvia divinorum
• Sideritis cretica subsp. cretica
• Solanum lyratum
• Tridax procumbens
• Viburnum dilatatum
• Vitis vinifera

Cross-Links

• PubChem: 440265
• LOTUS: LTS0180042
• wikiData: Q105129865