6-(1,2-dihydroxyethyl)-3-hydroxy-2,2,5,7-tetramethyl-3H-inden-1-one

Details

• Internal ID: f22ab819-c111-4d60-b851-cce2b9ff5851
• Taxonomy: Benzenoids > Indanes > Indanones
• IUPAC Name: 6-(1,2-dihydroxyethyl)-3-hydroxy-2,2,5,7-tetramethyl-3H-inden-1-one
• SMILES (Canonical): CC1=CC2=C(C(=C1C(CO)O)C)C(=O)C(C2O)(C)C
• SMILES (Isomeric): CC1=CC2=C(C(=C1C(CO)O)C)C(=O)C(C2O)(C)C
• InChI: InChI=1S/C15H20O4/c1-7-5-9-12(8(2)11(7)10(17)6-16)14(19)15(3,4)13(9)18/h5,10,13,16-18H,6H2,1-4H3
• InChI Key: SKHPCRTXXIZWSU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 0.70

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
CHEMBL2581	P07339	Cathepsin D	96.52%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.27%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.53%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.22%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.98%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.43%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	87.75%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.65%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.15%	90.71%

Plants that contains it

• Microlepia speluncae

Cross-Links

• PubChem: 73816104
• LOTUS: LTS0221211
• wikiData: Q105254832