Pterosin N

Details

• Internal ID: 9f33b28e-7067-494e-bb74-d2443b44f402
• Taxonomy: Benzenoids > Indanes > Indanones
• IUPAC Name: 2-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-3H-inden-1-one
• SMILES (Canonical): CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2)(C)O
• SMILES (Isomeric): CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2)(C)O
• InChI: InChI=1S/C14H18O3/c1-8-6-10-7-14(3,17)13(16)12(10)9(2)11(8)4-5-15/h6,15,17H,4-5,7H2,1-3H3
• InChI Key: FQLXILLXEWJGFO-UHFFFAOYSA-N
• Popularity: 0 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: 1.60

Synonyms

• 54797-11-4
• 2-Hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-Dihydro-1H-inden-1-one
• 2-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-3H-inden-1-one
• DTXSID20970135
• CHEBI:191606
• 1H-Inden-1-one, 2,3-dihydro-2-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-
• 2-Hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-1-indanone
• 2,3-Dihydro-2-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-1H-inden-1-one, 9CI

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	96.07%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.14%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.38%	86.33%
CHEMBL4208	P20618	Proteasome component C5	87.09%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.23%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.67%	96.95%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	84.89%	80.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.64%	91.07%

Plants that contains it

• Pteridium aquilinum

Cross-Links

• PubChem: 148710
• LOTUS: LTS0074212
• wikiData: Q82953237