4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-6-ol

Details

• Internal ID: 4309b5a5-5353-4ef8-807c-6d511b95826c
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-6-ol
• SMILES (Canonical): CC1=CC2CC3=C(C=CO3)C(C2CC1O)(C)C
• SMILES (Isomeric): CC1=CC2CC3=C(C=CO3)C(C2CC1O)(C)C
• InChI: InChI=1S/C15H20O2/c1-9-6-10-7-14-11(4-5-17-14)15(2,3)12(10)8-13(9)16/h4-6,10,12-13,16H,7-8H2,1-3H3
• InChI Key: QKJRXNJQIGSRPJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 33.40 Ų
• XlogP: 2.60

Synonyms

There are no found synonyms.

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	92.27%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.84%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.34%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.22%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.82%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	85.75%	97.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.10%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.38%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.71%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74051327
• LOTUS: LTS0237420
• wikiData: Q105223171