(4R,5R,6S)-6-chloro-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one

Details

• Internal ID: 3d7ec885-d0bd-430b-91f7-44acaca95d3c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (4R,5R,6S)-6-chloro-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one
• SMILES (Canonical): COC1=CC(=O)C(C(C1O)O)Cl
• SMILES (Isomeric): COC1=CC(=O)[C@H]([C@@H]([C@H]1O)O)Cl
• InChI: InChI=1S/C7H9ClO4/c1-12-4-2-3(9)5(8)7(11)6(4)10/h2,5-7,10-11H,1H3/t5-,6+,7+/m1/s1
• InChI Key: QSEIAQVQXUHJCV-VQVTYTSYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₉ClO₄
• Molecular Weight: 192.60 g/mol
• Exact Mass: 192.0189365 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: -0.80

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.59%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.93%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	88.36%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.85%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.60%	94.45%
CHEMBL2581	P07339	Cathepsin D	85.53%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.63%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162816995
• LOTUS: LTS0086297
• wikiData: Q105226896