(5-Benzoyloxy-1,4,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate

Details

• Internal ID: 595cac98-3a5d-43d6-88c1-32fc6a30c3ac
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: (5-benzoyloxy-1,4,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate
• SMILES (Canonical): C1=CC=C(C=C1)C(=O)OCC2(C=CC(C(C2O)OC(=O)C3=CC=CC=C3)O)O
• SMILES (Isomeric): C1=CC=C(C=C1)C(=O)OCC2(C=CC(C(C2O)OC(=O)C3=CC=CC=C3)O)O
• InChI: InChI=1S/C21H20O7/c22-16-11-12-21(26,13-27-19(24)14-7-3-1-4-8-14)18(23)17(16)28-20(25)15-9-5-2-6-10-15/h1-12,16-18,22-23,26H,13H2
• InChI Key: PFCBOFJOXAUYRA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₀O₇
• Molecular Weight: 384.40 g/mol
• Exact Mass: 384.12090297 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 1.50

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
CHEMBL221	P23219	Cyclooxygenase-1	97.40%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.04%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.59%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.73%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.40%	94.62%
CHEMBL5028	O14672	ADAM10	84.69%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.19%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.17%	99.23%
CHEMBL3891	P07384	Calpain 1	80.74%	93.04%
CHEMBL4208	P20618	Proteasome component C5	80.52%	90.00%

Plants that contains it

• Monanthotaxis buchananii

Cross-Links

• PubChem: 14186980
• LOTUS: LTS0076176
• wikiData: Q105207623