(3-Benzoyloxy-4,5,6-trihydroxycyclohexen-1-yl)methyl benzoate

Details

• Internal ID: 1b9a021f-bc2d-4bcb-81d3-cbfb394b6a3e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: (3-benzoyloxy-4,5,6-trihydroxycyclohexen-1-yl)methyl benzoate
• SMILES (Canonical): C1=CC=C(C=C1)C(=O)OCC2=CC(C(C(C2O)O)O)OC(=O)C3=CC=CC=C3
• SMILES (Isomeric): C1=CC=C(C=C1)C(=O)OCC2=CC(C(C(C2O)O)O)OC(=O)C3=CC=CC=C3
• InChI: InChI=1S/C21H20O7/c22-17-15(12-27-20(25)13-7-3-1-4-8-13)11-16(18(23)19(17)24)28-21(26)14-9-5-2-6-10-14/h1-11,16-19,22-24H,12H2
• InChI Key: MTZMTXAEPNABRC-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: 1.10

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
CHEMBL2581	P07339	Cathepsin D	92.88%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	90.92%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.46%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.23%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.43%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.39%	94.62%
CHEMBL2535	P11166	Glucose transporter	86.94%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.07%	95.56%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.66%	94.23%
CHEMBL3891	P07384	Calpain 1	81.19%	93.04%

Plants that contains it

• Uvaria calamistrata

Cross-Links

• PubChem: 75229757
• LOTUS: LTS0171791
• wikiData: Q105172000