4,8-dihydroxy-2-methyl-3,4-dihydro-2H-naphthalen-1-one

Details

• Internal ID: e716ba0a-cec9-486d-b385-4ece2fbea7e6
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: 4,8-dihydroxy-2-methyl-3,4-dihydro-2H-naphthalen-1-one
• SMILES (Canonical): CC1CC(C2=C(C1=O)C(=CC=C2)O)O
• SMILES (Isomeric): CC1CC(C2=C(C1=O)C(=CC=C2)O)O
• InChI: InChI=1S/C11H12O3/c1-6-5-9(13)7-3-2-4-8(12)10(7)11(6)14/h2-4,6,9,12-13H,5H2,1H3
• InChI Key: LTCYDYCPYAZYFF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₃
• Molecular Weight: 192.21 g/mol
• Exact Mass: 192.078644241 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.70

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
CHEMBL2581	P07339	Cathepsin D	96.04%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.13%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	92.78%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.94%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.55%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.04%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.86%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.24%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.68%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.50%	90.71%

Plants that contains it

• Plumbago auriculata

Cross-Links

• PubChem: 75227667
• LOTUS: LTS0242135
• wikiData: Q105156884