(3S,4R)-4-hydroxy-3,6-dimethyl-3,4-dihydro-2H-naphthalen-1-one

Details

• Internal ID: 4122d744-a8bb-4f5b-83ef-26f7fdc7de98
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (3S,4R)-4-hydroxy-3,6-dimethyl-3,4-dihydro-2H-naphthalen-1-one
• SMILES (Canonical): CC1CC(=O)C2=C(C1O)C=C(C=C2)C
• SMILES (Isomeric): C[C@H]1CC(=O)C2=C([C@@H]1O)C=C(C=C2)C
• InChI: InChI=1S/C12H14O2/c1-7-3-4-9-10(5-7)12(14)8(2)6-11(9)13/h3-5,8,12,14H,6H2,1-2H3/t8-,12+/m0/s1
• InChI Key: VZXVULZANASHHG-QPUJVOFHSA-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: 1.70

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	97.49%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	96.88%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.03%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.48%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.66%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.43%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.40%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.01%	85.14%
CHEMBL2039	P27338	Monoamine oxidase B	82.47%	92.51%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.70%	86.33%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.67%	86.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.43%	90.93%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.31%	93.03%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.12%	93.56%

Plants that contains it

• Pyrola rotundifolia

Cross-Links

• PubChem: 10352512
• LOTUS: LTS0170082
• wikiData: Q105300038