Onitisin

Details

• Internal ID: b5860cc5-4343-45cc-914e-0cf4c82d1c2c
• Taxonomy: Benzenoids > Indanes > Indanones
• IUPAC Name: (2S)-4-hydroxy-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-3H-inden-1-one
• SMILES (Canonical): CC1=C(C(=C(C2=C1C(=O)C(C2)(C)CO)O)C)CCO
• SMILES (Isomeric): CC1=C(C(=C(C2=C1C(=O)[C@](C2)(C)CO)O)C)CCO
• InChI: InChI=1S/C15H20O4/c1-8-10(4-5-16)9(2)13(18)11-6-15(3,7-17)14(19)12(8)11/h16-18H,4-7H2,1-3H3/t15-/m0/s1
• InChI Key: DKTHZTCRZGYKCV-HNNXBMFYSA-N
• Popularity: 4 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: 1.90

Synonyms

• (2S)-2,3-Dihydro-4-hydroxy-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-1H-inden-1-one; 4-Hydroxypterosin A
• HY-N3134
• AKOS040762147
• FS-9992
• CS-0023336

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	94.84%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.48%	98.95%
CHEMBL240	Q12809	HERG	87.22%	89.76%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	85.68%	80.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.01%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.54%	95.56%

Plants that contains it

• Dennstaedtia zeylanica
• Onychium siliculosum

Cross-Links

• PubChem: 46849086
• LOTUS: LTS0064783
• wikiData: Q104397609