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

Details

• Internal ID: 0cef1a4e-e8a8-4a94-9f36-a377e359f83e
• Taxonomy: Benzenoids > Indanes > Indanones
• IUPAC Name: 3-hydroxy-6-(2-hydroxyethyl)-7-(hydroxymethyl)-2,2,5-trimethyl-3H-inden-1-one
• SMILES (Canonical): CC1=CC2=C(C(=C1CCO)CO)C(=O)C(C2O)(C)C
• SMILES (Isomeric): CC1=CC2=C(C(=C1CCO)CO)C(=O)C(C2O)(C)C
• InChI: InChI=1S/C15H20O4/c1-8-6-10-12(11(7-17)9(8)4-5-16)14(19)15(2,3)13(10)18/h6,13,16-18H,4-5,7H2,1-3H3
• InChI Key: IBIIWSKOZHHITE-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: 0.50

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.20%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.48%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.11%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.42%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.15%	89.00%
CHEMBL230	P35354	Cyclooxygenase-2	84.79%	89.63%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.63%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.14%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.41%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.78%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	80.19%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	80.05%	95.93%

Plants that contains it

• Pteris multifida

Cross-Links

• PubChem: 75220466
• LOTUS: LTS0233843
• wikiData: Q105036512