(S)-Pterosin K

Details

• Internal ID: 9122092e-445e-4b29-8244-80f52318986c
• Taxonomy: Benzenoids > Indanes > Indanones
• IUPAC Name: 6-(2-chloroethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-3H-inden-1-one
• SMILES (Canonical): CC1=CC2=C(C(=C1CCCl)C)C(=O)C(C2)(C)CO
• SMILES (Isomeric): CC1=CC2=C(C(=C1CCCl)C)C(=O)C(C2)(C)CO
• InChI: InChI=1S/C15H19ClO2/c1-9-6-11-7-15(3,8-17)14(18)13(11)10(2)12(9)4-5-16/h6,17H,4-5,7-8H2,1-3H3
• InChI Key: PIZARWYEACWLJN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₉ClO₂
• Molecular Weight: 266.76 g/mol
• Exact Mass: 266.1073575 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.50

Synonyms

• Pterosin K
• 6-(2-chloroethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-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	97.64%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.51%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.93%	86.33%
CHEMBL4208	P20618	Proteasome component C5	89.85%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.94%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.83%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.06%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	82.94%	94.73%
CHEMBL240	Q12809	HERG	81.43%	89.76%
CHEMBL1871	P10275	Androgen Receptor	80.83%	96.43%

Plants that contains it

• Pteridium aquilinum

Cross-Links

• PubChem: 5320787
• LOTUS: LTS0139887
• wikiData: Q105209812