[3-Acetyloxy-5-[2,4-diacetyloxy-6-(2,4,6-triacetyloxyphenoxy)phenoxy]phenyl] acetate

Details

• Internal ID: 6a7eb5f8-eac6-433a-81df-398ca369bffc
• Taxonomy: Phenylpropanoids and polyketides > Tannins
• IUPAC Name: [3-acetyloxy-5-[2,4-diacetyloxy-6-(2,4,6-triacetyloxyphenoxy)phenoxy]phenyl] acetate
• SMILES (Canonical): CC(=O)OC1=CC(=CC(=C1)OC2=C(C=C(C=C2OC(=O)C)OC(=O)C)OC3=C(C=C(C=C3OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC(=O)OC1=CC(=CC(=C1)OC2=C(C=C(C=C2OC(=O)C)OC(=O)C)OC3=C(C=C(C=C3OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C32H28O16/c1-15(33)40-22-8-23(41-16(2)34)10-24(9-22)47-31-27(44-19(5)37)11-26(43-18(4)36)14-30(31)48-32-28(45-20(6)38)12-25(42-17(3)35)13-29(32)46-21(7)39/h8-14H,1-7H3
• InChI Key: WXOGFAAZJHZIAL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₂₈O₁₆
• Molecular Weight: 668.60 g/mol
• Exact Mass: 668.13773480 g/mol
• Topological Polar Surface Area (TPSA): 203.00 Ų
• XlogP: 3.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.22%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.86%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.06%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.77%	99.17%
CHEMBL4208	P20618	Proteasome component C5	85.68%	90.00%
CHEMBL2581	P07339	Cathepsin D	82.87%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.27%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	81.61%	94.73%

Plants that contains it

• Vepris louisii

Cross-Links

• PubChem: 23426781
• LOTUS: LTS0126804
• wikiData: Q105113102