[(E)-3-[4-acetyloxy-3-(2-acetyloxy-5-formyl-3-methoxyphenyl)-5-methoxyphenyl]prop-2-enyl] acetate

Details

• Internal ID: b67ecc12-f54f-4e85-b2fb-68e4543c2fcf
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives
• IUPAC Name: [(E)-3-[4-acetyloxy-3-(2-acetyloxy-5-formyl-3-methoxyphenyl)-5-methoxyphenyl]prop-2-enyl] acetate
• SMILES (Canonical): CC(=O)OCC=CC1=CC(=C(C(=C1)OC)OC(=O)C)C2=C(C(=CC(=C2)C=O)OC)OC(=O)C
• SMILES (Isomeric): CC(=O)OC/C=C/C1=CC(=C(C(=C1)OC)OC(=O)C)C2=C(C(=CC(=C2)C=O)OC)OC(=O)C
• InChI: InChI=1S/C24H24O9/c1-14(26)31-8-6-7-17-9-19(23(32-15(2)27)21(11-17)29-4)20-10-18(13-25)12-22(30-5)24(20)33-16(3)28/h6-7,9-13H,8H2,1-5H3/b7-6+
• InChI Key: UOUABNNOFBUYPB-VOTSOKGWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₄O₉
• Molecular Weight: 456.40 g/mol
• Exact Mass: 456.14203234 g/mol
• Topological Polar Surface Area (TPSA): 114.00 Ų
• XlogP: 2.80

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	97.70%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.12%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.97%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.78%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.32%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.74%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.17%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.00%	95.50%

Plants that contains it

• Pinus taeda

Cross-Links

• PubChem: 101932969
• LOTUS: LTS0084455
• wikiData: Q105276570