2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalene-1-carbaldehyde

Details

• Internal ID: 355b635b-a4ab-49bd-b23d-c4dc7eb2fb09
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalene-1-carbaldehyde
• SMILES (Canonical): CC1=CC(=O)C2C(CCCC2(C1C=O)C)(C)C
• SMILES (Isomeric): CC1=CC(=O)C2C(CCCC2(C1C=O)C)(C)C
• InChI: InChI=1S/C15H22O2/c1-10-8-12(17)13-14(2,3)6-5-7-15(13,4)11(10)9-16/h8-9,11,13H,5-7H2,1-4H3
• InChI Key: VBPAVCXYWPAVHG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.90

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.32%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.32%	91.11%
CHEMBL1871	P10275	Androgen Receptor	90.29%	96.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.28%	97.25%
CHEMBL2581	P07339	Cathepsin D	87.33%	98.95%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	85.91%	86.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.31%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.50%	94.75%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.02%	93.40%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.60%	97.09%

Plants that contains it

• Persicaria hydropiper

Cross-Links

• PubChem: 75226457
• LOTUS: LTS0027770
• wikiData: Q105283395