2-hydroxy-3-(2-hydroxypropan-2-yl)-8-(methoxymethyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one

Details

• Internal ID: 9a7f37ae-1d34-404f-8f5d-02370a61272b
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: 2-hydroxy-3-(2-hydroxypropan-2-yl)-8-(methoxymethyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one
• SMILES (Canonical): CC1=C2CC(C(C(=O)C2=C(C=C1)COC)O)C(C)(C)O
• SMILES (Isomeric): CC1=C2CC(C(C(=O)C2=C(C=C1)COC)O)C(C)(C)O
• InChI: InChI=1S/C16H22O4/c1-9-5-6-10(8-20-4)13-11(9)7-12(16(2,3)19)14(17)15(13)18/h5-6,12,14,17,19H,7-8H2,1-4H3
• InChI Key: GRTATZFIZSZURL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₄
• Molecular Weight: 278.34 g/mol
• Exact Mass: 278.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.90

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	96.81%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.44%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.14%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.83%	95.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	90.72%	90.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.10%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.67%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.04%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	83.72%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.65%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.60%	99.17%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.86%	93.65%

Plants that contains it

• Emmotum nitens

Cross-Links

• PubChem: 73809933
• LOTUS: LTS0173064
• wikiData: Q104167431