6-Hydroxytremetone

Details

• Internal ID: 4a55257c-919a-40a7-842d-aeed22695a26
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Acetophenones
• IUPAC Name: 1-[(2R)-6-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone
• SMILES (Canonical): CC(=C)C1CC2=CC(=C(C=C2O1)O)C(=O)C
• SMILES (Isomeric): CC(=C)[C@H]1CC2=CC(=C(C=C2O1)O)C(=O)C
• InChI: InChI=1S/C13H14O3/c1-7(2)12-5-9-4-10(8(3)14)11(15)6-13(9)16-12/h4,6,12,15H,1,5H2,2-3H3/t12-/m1/s1
• InChI Key: FHJSLVLVJPGFRY-GFCCVEGCSA-N
• Popularity: 13 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₃
• Molecular Weight: 218.25 g/mol
• Exact Mass: 218.094294304 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.10

Synonyms

• Hydroxytremetone
• Dihydroeuparin
• 21491-62-3
• 6906-88-3
• AC1Q5GFA
• AC1L4I1S
• (-)-Hydroxytremetone
• CHEBI:2202
• DTXSID20944093
• C08744
• Q27105580
• 1-[(2R)-6-hydroxy-2-isopropenyl-2,3-dihydrobenzofuran-5-yl]ethanone
• 1-[6-Hydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethan-1-one

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	97.51%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.26%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	91.46%	91.49%
CHEMBL217	P14416	Dopamine D2 receptor	89.87%	95.62%
CHEMBL340	P08684	Cytochrome P450 3A4	86.36%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	84.25%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.37%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.90%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.71%	92.94%
CHEMBL2581	P07339	Cathepsin D	81.63%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.72%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.01%	85.14%

Plants that contains it

• Baccharis scoparia
• Calea szyszylowiczii
• Enceliopsis covillei
• Eupatorium cannabinum
• Geraea canescens
• Helianthella uniflora
• Ligularia stenocephala
• Ophryosporus lorentzii
• Senecio glaucus subsp. coronopifolius
• Senecio nutans
• Tagetes erecta
• Tussilago farfara
• Xenophyllum ciliolatum

Cross-Links

• PubChem: 186059
• LOTUS: LTS0141183
• wikiData: Q27105580