6-hydroxy-5-methyl-3-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-one

Details

• Internal ID: 1eda5ec2-dc63-4da8-b3b8-e15ff24e8676
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: 6-hydroxy-5-methyl-3-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-one
• SMILES (Canonical): CC1=C(C=CC2=C1CC(CC2=O)C(=C)C)O
• SMILES (Isomeric): CC1=C(C=CC2=C1CC(CC2=O)C(=C)C)O
• InChI: InChI=1S/C14H16O2/c1-8(2)10-6-12-9(3)13(15)5-4-11(12)14(16)7-10/h4-5,10,15H,1,6-7H2,2-3H3
• InChI Key: UZKOTPOLHDUORI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₂
• Molecular Weight: 216.27 g/mol
• Exact Mass: 216.115029749 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.20

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
CHEMBL1951	P21397	Monoamine oxidase A	99.31%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.66%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.69%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.68%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.91%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.66%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.48%	95.89%
CHEMBL4208	P20618	Proteasome component C5	81.36%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.96%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.73%	100.00%

Plants that contains it

• Ligularia dentata
• Ligularia japonica

Cross-Links

• PubChem: 14681765
• LOTUS: LTS0085948
• wikiData: Q105282250