6-(Hydroxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one

Details

• Internal ID: d7908ba1-1094-40e0-992c-9054e64a1375
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 6-(hydroxymethyl)-2,9,9-trimethylcycloundeca-2,6,10-trien-1-one
• SMILES (Canonical): CC1=CCCC(=CCC(C=CC1=O)(C)C)CO
• SMILES (Isomeric): CC1=CCCC(=CCC(C=CC1=O)(C)C)CO
• InChI: InChI=1S/C15H22O2/c1-12-5-4-6-13(11-16)7-9-15(2,3)10-8-14(12)17/h5,7-8,10,16H,4,6,9,11H2,1-3H3
• InChI Key: IZKAIJSKFKIFNZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.70

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
CHEMBL4040	P28482	MAP kinase ERK2	94.29%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.50%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.02%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.74%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.67%	93.99%
CHEMBL1937	Q92769	Histone deacetylase 2	87.24%	94.75%
CHEMBL4208	P20618	Proteasome component C5	87.09%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.26%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.03%	100.00%

Plants that contains it

• Asteriscus intermedius

Cross-Links

• PubChem: 73124146
• LOTUS: LTS0195232
• wikiData: Q105123261