Collybial

Details

• Internal ID: ce19b72e-75b1-4633-b524-7334d477d4a6
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: 2,10,10-trimethyl-4-oxotricyclo[7.2.0.02,5]undec-6-ene-6-carbaldehyde
• SMILES (Canonical): CC1(CC2C1CC=C(C3C2(CC3=O)C)C=O)C
• SMILES (Isomeric): CC1(CC2C1CC=C(C3C2(CC3=O)C)C=O)C
• InChI: InChI=1S/C15H20O2/c1-14(2)6-11-10(14)5-4-9(8-16)13-12(17)7-15(11,13)3/h4,8,10-11,13H,5-7H2,1-3H3
• InChI Key: HMBNCKSBZMIUGA-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.40

Synonyms

• CHEBI:189928
• DTXSID101114752
• 2,10,10-trimethyl-4-oxotricyclo[7.2.0.02,5]undec-6-ene-6-carbaldehyde
• 2,10,10-Trimethyl-4-oxotricyclo[7.2.0.02,5]undec-6-ene-6-carboxaldehyde, 9CI
• 164300-75-8
• Tricyclo[7.2.0.02,5]undec-6-ene-6-carboxaldehyde, 2,10,10-trimethyl-4-oxo-, (1R,2S,5S,9S)-rel-(+)-

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.06%	97.25%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	93.37%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.72%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.30%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.81%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.39%	100.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.53%	85.30%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.32%	97.09%

Plants that contains it

• Bixa orellana

Cross-Links

• PubChem: 85132500
• LOTUS: LTS0037560
• wikiData: Q105129954