(4aS,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde

Details

• Internal ID: 73253aca-6f21-4cd7-93fc-35fb59220164
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (4aS,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde
• SMILES (Canonical): CC1CCCC2C1(C=C(C(=O)C2)C=O)C
• SMILES (Isomeric): C[C@H]1CCC[C@@H]2[C@@]1(C=C(C(=O)C2)C=O)C
• InChI: InChI=1S/C13H18O2/c1-9-4-3-5-11-6-12(15)10(8-14)7-13(9,11)2/h7-9,11H,3-6H2,1-2H3/t9-,11-,13+/m0/s1
• InChI Key: QJHOMNLQPDCBJF-XHVZSJERSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₂
• Molecular Weight: 206.28 g/mol
• Exact Mass: 206.130679813 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 3.00

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	93.41%	95.56%
CHEMBL1902	P62942	FK506-binding protein 1A	91.80%	97.05%
CHEMBL2581	P07339	Cathepsin D	89.45%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.31%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.56%	100.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.43%	93.40%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.15%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.47%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.66%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.51%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.29%	95.89%

Plants that contains it

• Ligularia muliensis

Cross-Links

• PubChem: 163194525
• LOTUS: LTS0054881
• wikiData: Q105222682