1-(2,8-Dihydroxy-1,2,6-trimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)-3-hydroxy-1-propanone

Details

• Internal ID: 563de494-c98e-4a2e-a36a-670af44e932b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones > Beta-hydroxy ketones
• IUPAC Name: 1-(2,8-dihydroxy-1,2,6-trimethyl-6,7,8,8a-tetrahydronaphthalen-1-yl)-3-hydroxypropan-1-one
• SMILES (Canonical): CC1CC(C2C(=C1)C=CC(C2(C)C(=O)CCO)(C)O)O
• SMILES (Isomeric): CC1CC(C2C(=C1)C=CC(C2(C)C(=O)CCO)(C)O)O
• InChI: InChI=1S/C16H24O4/c1-10-8-11-4-6-15(2,20)16(3,13(19)5-7-17)14(11)12(18)9-10/h4,6,8,10,12,14,17-18,20H,5,7,9H2,1-3H3
• InChI Key: KPUOKNHMWKNLJE-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₄
• Molecular Weight: 280.36 g/mol
• Exact Mass: 280.16745924 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 0.50

Synonyms

• BS-1147

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.46%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.26%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.53%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.63%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	87.19%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.46%	100.00%
CHEMBL4208	P20618	Proteasome component C5	84.55%	90.00%
CHEMBL2581	P07339	Cathepsin D	83.92%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.10%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	80.79%	94.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.72%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 22297230
• LOTUS: LTS0164068
• wikiData: Q104170502