5-hydroxy-4,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one

Details

• Internal ID: c89671eb-d4b0-49d9-bb6e-9e175c157596
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: 5-hydroxy-4,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one
• SMILES (Canonical): CC1CCC(=O)C2=C1C(=CC(=C2)C)O
• SMILES (Isomeric): CC1CCC(=O)C2=C1C(=CC(=C2)C)O
• InChI: InChI=1S/C12H14O2/c1-7-5-9-10(13)4-3-8(2)12(9)11(14)6-7/h5-6,8,14H,3-4H2,1-2H3
• InChI Key: QYCRDWFMLDUZAG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₂
• Molecular Weight: 190.24 g/mol
• Exact Mass: 190.099379685 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.40

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	96.06%	91.49%
CHEMBL2581	P07339	Cathepsin D	95.16%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.06%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.47%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.41%	92.94%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.25%	93.40%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.41%	93.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.55%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.58%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.43%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.36%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.26%	96.09%

Plants that contains it

• Dysoxylum parasiticum

Cross-Links

• PubChem: 86201329
• LOTUS: LTS0057397
• wikiData: Q105230040