3-methyl-5-(3-methylbut-2-en-1-yl)-1H-isochromen-6-ol

Details

• Internal ID: d830aeb5-8b1d-4536-944a-ba300867dc2e
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: 3-methyl-5-(3-methylbut-2-enyl)-1H-isochromen-6-ol
• SMILES (Canonical): CC1=CC2=C(CO1)C=CC(=C2CC=C(C)C)O
• SMILES (Isomeric): CC1=CC2=C(CO1)C=CC(=C2CC=C(C)C)O
• InChI: InChI=1S/C15H18O2/c1-10(2)4-6-13-14-8-11(3)17-9-12(14)5-7-15(13)16/h4-5,7-8,16H,6,9H2,1-3H3
• InChI Key: ZMCJACRZITZSCB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 3.90

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	98.31%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.79%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	92.88%	94.73%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.30%	93.40%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.11%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.41%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.40%	100.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.84%	90.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.16%	95.56%
CHEMBL3038469	P24941	CDK2/Cyclin A	83.51%	91.38%
CHEMBL2581	P07339	Cathepsin D	81.63%	98.95%
CHEMBL4208	P20618	Proteasome component C5	80.33%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132522675
• LOTUS: LTS0081559
• wikiData: Q75065283