2-Methoxyphenalen-1-one

Details

• Internal ID: 0b5d8244-0768-485f-bb7e-a0d84862ebc7
• Taxonomy: Benzenoids > Phenalenes > Phenalenones
• IUPAC Name: 2-methoxyphenalen-1-one
• SMILES (Canonical): COC1=CC2=CC=CC3=C2C(=CC=C3)C1=O
• SMILES (Isomeric): COC1=CC2=CC=CC3=C2C(=CC=C3)C1=O
• InChI: InChI=1S/C14H10O2/c1-16-12-8-10-6-2-4-9-5-3-7-11(13(9)10)14(12)15/h2-8H,1H3
• InChI Key: FMZHCYXNNGLTLF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₀O₂
• Molecular Weight: 210.23 g/mol
• Exact Mass: 210.068079557 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.40

Synonyms

• 51652-39-2
• CHEMBL226661
• AKOS025289125

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	96.19%	91.49%
CHEMBL2581	P07339	Cathepsin D	94.63%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.59%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.77%	86.33%
CHEMBL2535	P11166	Glucose transporter	89.11%	98.75%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	88.99%	96.67%
CHEMBL1907	P15144	Aminopeptidase N	88.79%	93.31%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.75%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.95%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.59%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.77%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.42%	91.11%
CHEMBL1255126	O15151	Protein Mdm4	81.68%	90.20%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.53%	96.09%

Plants that contains it

• Musa acuminata

Cross-Links

• PubChem: 5027250
• LOTUS: LTS0185930
• wikiData: Q104998158