[(1S,2R,5S,6R)-2,5,6-triacetyloxy-1-hydroxycyclohex-3-en-1-yl]methyl benzoate

Details

• Internal ID: c96753db-1371-403b-99b9-af794460c55c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [(1S,2R,5S,6R)-2,5,6-triacetyloxy-1-hydroxycyclohex-3-en-1-yl]methyl benzoate
• InChI: InChI=1S/C20H22O9/c1-12(21)27-16-9-10-17(28-13(2)22)20(25,18(16)29-14(3)23)11-26-19(24)15-7-5-4-6-8-15/h4-10,16-18,25H,11H2,1-3H3/t16-,17+,18+,20-/m0/s1
• InChI Key: BJASBPAUIPMSBA-XFKSJGNHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₉
• Molecular Weight: 406.40 g/mol
• Exact Mass: 406.12638228 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: 1.00

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.26%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.94%	86.33%
CHEMBL2581	P07339	Cathepsin D	93.02%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.46%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.47%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	88.39%	90.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.45%	95.50%
CHEMBL5028	O14672	ADAM10	84.15%	97.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.92%	94.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.08%	95.56%

Plants that contains it

• Curcuma aromatica

Cross-Links

• PubChem: 163056874
• LOTUS: LTS0131562
• wikiData: Q104936935