5,6-Dihydroxy-3,6-dimethylcyclohex-2-en-1-one

Details

• Internal ID: 001197d6-b94f-4011-84f6-feb5be90b71c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 5,6-dihydroxy-3,6-dimethylcyclohex-2-en-1-one
• SMILES (Canonical): CC1=CC(=O)C(C(C1)O)(C)O
• SMILES (Isomeric): CC1=CC(=O)C(C(C1)O)(C)O
• InChI: InChI=1S/C8H12O3/c1-5-3-6(9)8(2,11)7(10)4-5/h3,7,10-11H,4H2,1-2H3
• InChI Key: JPANATRWCFTRDD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₂O₃
• Molecular Weight: 156.18 g/mol
• Exact Mass: 156.078644241 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: -0.50

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	91.82%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.72%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.43%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.63%	91.11%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	85.78%	86.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.50%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.15%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.89%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.81%	99.23%

Plants that contains it

• Aegiceras corniculatum

Cross-Links

• PubChem: 74326237
• LOTUS: LTS0079202
• wikiData: Q104169749