3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one

Details

• Internal ID: c2a067ef-efb9-4121-8204-b40ce81b5483
• Taxonomy: Benzenoids > Indanes > Indanones
• IUPAC Name: 3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one
• SMILES (Canonical): CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCO)C)O
• SMILES (Isomeric): CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCO)C)O
• InChI: InChI=1S/C14H18O3/c1-7-6-11-12(8(2)10(7)4-5-15)14(17)9(3)13(11)16/h6,9,13,15-16H,4-5H2,1-3H3
• InChI Key: QQPCNRKHGFIVLH-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₃
• Molecular Weight: 234.29 g/mol
• Exact Mass: 234.125594432 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.40

Synonyms

• 3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one
• 910470-81-4
• CHEBI:172475
• 3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one
• AKOS032949152

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	93.86%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.46%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.36%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.28%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.66%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.96%	90.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.24%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	80.33%	94.73%

Plants that contains it

• Acrostichum aureum
• Microlepia strigosa
• Pteridium aquilinum
• Pteris cretica
• Pteris multifida
• Pteris semipinnata

Cross-Links

• PubChem: 5320782
• LOTUS: LTS0175628
• wikiData: Q105225963