2-Methyl-5-[(2R,5R)-2-methyl-5-(propan-2-yl)oxolan-2-yl]furan

Details

• Internal ID: b28229be-0c92-40da-a217-71ca56c3d3fb
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: 2-methyl-5-[(2R,5R)-2-methyl-5-propan-2-yloxolan-2-yl]furan
• SMILES (Canonical): CC1=CC=C(O1)C2(CCC(O2)C(C)C)C
• SMILES (Isomeric): CC1=CC=C(O1)[C@]2(CC[C@@H](O2)C(C)C)C
• InChI: InChI=1S/C13H20O2/c1-9(2)11-7-8-13(4,15-11)12-6-5-10(3)14-12/h5-6,9,11H,7-8H2,1-4H3/t11-,13-/m1/s1
• InChI Key: OTCYDBRXABTHJM-DGCLKSJQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₂
• Molecular Weight: 208.30 g/mol
• Exact Mass: 208.146329876 g/mol
• Topological Polar Surface Area (TPSA): 22.40 Ų
• XlogP: 3.20

Synonyms

• DTXSID80788793
• 2-Methyl-5-[(2R,5R)-2-methyl-5-(propan-2-yl)oxolan-2-yl]furan

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	89.47%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.38%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.50%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.06%	94.45%
CHEMBL2581	P07339	Cathepsin D	85.89%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.76%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.66%	100.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.96%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.05%	93.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.44%	90.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.15%	95.56%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 71365374
• LOTUS: LTS0229547
• wikiData: Q82755830