(4S)-4-hydroxy-4,6-dimethyl-2,3-dihydronaphthalen-1-one

Details

• Internal ID: 74dd4b70-7b97-49a5-bd13-1b665ca0f7bd
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (4S)-4-hydroxy-4,6-dimethyl-2,3-dihydronaphthalen-1-one
• SMILES (Canonical): CC1=CC2=C(C=C1)C(=O)CCC2(C)O
• SMILES (Isomeric): CC1=CC2=C(C=C1)C(=O)CC[C@]2(C)O
• InChI: InChI=1S/C12H14O2/c1-8-3-4-9-10(7-8)12(2,14)6-5-11(9)13/h3-4,7,14H,5-6H2,1-2H3/t12-/m0/s1
• InChI Key: QHKDIGSVHAUTGZ-LBPRGKRZSA-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: 1.50

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.01%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.09%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.35%	91.11%
CHEMBL4208	P20618	Proteasome component C5	87.96%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.18%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.90%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.86%	90.71%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.56%	90.24%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.47%	93.03%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.46%	93.40%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.25%	100.00%

Plants that contains it

• Aristolochia brevipes

Cross-Links

• PubChem: 162921459
• LOTUS: LTS0066794
• wikiData: Q105220970