1-(4,4,7a-Trimethyl-2,4,5,7a-tetrahydro-1-benzofuran-2-yl)ethan-1-ol

Details

• Internal ID: 557f6103-b0c1-4145-a097-7b46b620ac57
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 1-(4,4,7a-trimethyl-2,5-dihydro-1-benzofuran-2-yl)ethanol
• SMILES (Canonical): CC(C1C=C2C(CC=CC2(O1)C)(C)C)O
• SMILES (Isomeric): CC(C1C=C2C(CC=CC2(O1)C)(C)C)O
• InChI: InChI=1S/C13H20O2/c1-9(14)10-8-11-12(2,3)6-5-7-13(11,4)15-10/h5,7-10,14H,6H2,1-4H3
• InChI Key: MGXXOIZXJCPUJG-UHFFFAOYSA-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): 29.50 Ų
• XlogP: 1.90

Synonyms

• 1-(4,4,7a-Trimethyl-2,4,5,7a-tetrahydro-1-benzofuran-2-yl)ethan-1-ol
• 1-(4,4,7a-trimethyl-2,5-dihydro-1-benzofuran-2-yl)ethanol
• DTXSID20574137
• DTXSID901183024
• 2,4,5,7a-Tetrahydro-alpha,4,4,7a-tetramethyl-2-benzofuranmethanol
• 83709-83-5

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.40%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.04%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.08%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.10%	85.14%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	88.90%	92.88%
CHEMBL4040	P28482	MAP kinase ERK2	86.50%	83.82%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.77%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.30%	97.09%
CHEMBL4208	P20618	Proteasome component C5	83.22%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.81%	89.00%
CHEMBL2581	P07339	Cathepsin D	81.57%	98.95%

Plants that contains it

• Vitis vinifera

Cross-Links

• PubChem: 15558328
• LOTUS: LTS0032720
• wikiData: Q82463073