(4R)-3,4-Dihydro-4-hydroxy-4,7-dimethyl-1(2H)-naphthalenone

Details

• Internal ID: 33896375-25cd-4139-893e-0fd82a30fd75
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (4R)-4-hydroxy-4,7-dimethyl-2,3-dihydronaphthalen-1-one
• SMILES (Canonical): CC1=CC2=C(C=C1)C(CCC2=O)(C)O
• SMILES (Isomeric): CC1=CC2=C(C=C1)[C@](CCC2=O)(C)O
• InChI: InChI=1S/C12H14O2/c1-8-3-4-10-9(7-8)11(13)5-6-12(10,2)14/h3-4,7,14H,5-6H2,1-2H3/t12-/m1/s1
• InChI Key: UUVVPOMHZJKZSI-GFCCVEGCSA-N
• Popularity: 2 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

• 861960-38-5
• (4R)-3,4-Dihydro-4-hydroxy-4,7-dimethyl-1(2H)-naphthalenone

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	95.54%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.69%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.55%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.69%	96.09%
CHEMBL4208	P20618	Proteasome component C5	87.50%	90.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.60%	93.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.36%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.83%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.39%	100.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.91%	90.24%

Plants that contains it

• Piptostigma fugax
• Zanthoxylum ailanthoides

Cross-Links

• PubChem: 102352797
• LOTUS: LTS0084759
• wikiData: Q105279625