(+)-Isoconiochaetone C

Details

• Internal ID: eb14a770-3be0-49ec-af93-5e0953ed4318
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylpropanes
• IUPAC Name: (3R)-3-(3,5-dihydroxy-2-methylphenyl)butan-2-one
• InChI: InChI=1S/C11H14O3/c1-6(8(3)12)10-4-9(13)5-11(14)7(10)2/h4-6,13-14H,1-3H3/t6-/m0/s1
• InChI Key: UUIXISAAAUBXCD-LURJTMIESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₃
• Molecular Weight: 194.23 g/mol
• Exact Mass: 194.094294304 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.80

Synonyms

• (3R)-3-(3,5-dihydroxy-2-methylphenyl)butan-2-one
• RefChem:67401
• CHEBI:207410

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
CHEMBL2581	P07339	Cathepsin D	93.02%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.09%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.02%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	86.59%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.53%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.41%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.18%	89.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.99%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.80%	95.56%
CHEMBL4208	P20618	Proteasome component C5	82.17%	90.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.46%	93.65%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.69%	93.56%
CHEMBL2535	P11166	Glucose transporter	80.30%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.16%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682834
• LOTUS: LTS0063686
• wikiData: Q105279360