3-Acetyl-6-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one

Details

• Internal ID: c5b54dcd-45ca-4ae7-b272-06151cea5805
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: 3-acetyl-6-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
• SMILES (Canonical): CC1C(CCC2=CC(=O)C(=CC12C)C(=O)C)O
• SMILES (Isomeric): CC1C(CCC2=CC(=O)C(=CC12C)C(=O)C)O
• InChI: InChI=1S/C14H18O3/c1-8-12(16)5-4-10-6-13(17)11(9(2)15)7-14(8,10)3/h6-8,12,16H,4-5H2,1-3H3
• InChI Key: COUZLISOMSOQSA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₃
• Molecular Weight: 234.29 g/mol
• Exact Mass: 234.125594432 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 1.40

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.84%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	95.15%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.46%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.14%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.81%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.03%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.56%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.96%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.16%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.98%	92.94%
CHEMBL340	P08684	Cytochrome P450 3A4	81.23%	91.19%

Plants that contains it

• Ligularia japonica

Cross-Links

• PubChem: 162887670
• LOTUS: LTS0134901
• wikiData: Q104967316