Comosone A

Details

• Internal ID: d18ccdcc-c033-49a8-aec0-a5c93b2f3720
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (4R)-4-hydroxy-6,6-bis(3-methylbut-2-enyl)cyclohex-2-en-1-one
• SMILES (Canonical): CC(=CCC1(CC(C=CC1=O)O)CC=C(C)C)C
• SMILES (Isomeric): CC(=CCC1(C[C@H](C=CC1=O)O)CC=C(C)C)C
• InChI: InChI=1S/C16H24O2/c1-12(2)7-9-16(10-8-13(3)4)11-14(17)5-6-15(16)18/h5-8,14,17H,9-11H2,1-4H3/t14-/m0/s1
• InChI Key: DHMJQJOXFBGZRW-AWEZNQCLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₂
• Molecular Weight: 248.36 g/mol
• Exact Mass: 248.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.60

Synonyms

• CHEBI:67924
• CHEMBL1773909
• Q27136398

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	95.06%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.56%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.16%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.74%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.64%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.14%	85.14%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.10%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.30%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.47%	100.00%

Plants that contains it

• Scutellaria przewalskii

Cross-Links

• PubChem: 52952530
• NPASS: NPC106613
• ChEMBL: CHEMBL1773909
• LOTUS: LTS0125824
• wikiData: Q27136398