[(2S,3S,4R,5S,6S)-5-acetyloxy-6-[[(2S,4S,5S,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyl-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] (E)-3-phenylprop-2-enoate

Details

• Internal ID: 4c07ffd0-cd52-4be6-b523-d5e7db916856
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acid esters
• IUPAC Name: [(2S,3S,4R,5S,6S)-5-acetyloxy-6-[[(2S,4S,5S,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyl-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] (E)-3-phenylprop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C)OC(=O)C=CC6=CC=CC=C6)OC(=O)C=CC7=CC=CC=C7
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]3[C@](O3)(C4C2C=CO[C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)OC(=O)C)OC(=O)/C=C/C6=CC=CC=C6)OC(=O)/C=C/C7=CC=CC=C7
• InChI: InChI=1S/C41H46O17/c1-21-33(54-27(45)15-13-23-9-5-3-6-10-23)35(55-28(46)16-14-24-11-7-4-8-12-24)36(52-22(2)44)40(51-21)56-34-25-17-18-50-38(29(25)41(20-43)37(34)58-41)57-39-32(49)31(48)30(47)26(19-42)53-39/h3-18,21,25-26,29-40,42-43,47-49H,19-20H2,1-2H3/b15-13+,16-14+/t21-,25?,26+,29?,30+,31-,32+,33-,34-,35+,36-,37-,38-,39-,40-,41+/m0/s1
• InChI Key: PCHWYSGBVKSPAM-MDWRVUFSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₄₆O₁₇
• Molecular Weight: 810.80 g/mol
• Exact Mass: 810.27349999 g/mol
• Topological Polar Surface Area (TPSA): 239.00 Ų
• XlogP: 1.60

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	99.18%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.11%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.34%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.01%	96.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.73%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.52%	96.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	93.38%	94.08%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.30%	89.00%
CHEMBL2581	P07339	Cathepsin D	93.04%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.81%	85.14%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	91.13%	94.23%
CHEMBL3401	O75469	Pregnane X receptor	91.12%	94.73%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.03%	97.36%
CHEMBL5028	O14672	ADAM10	83.11%	97.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.68%	95.50%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	82.10%	87.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.12%	99.17%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	80.41%	89.44%

Plants that contains it

• Gmelina arborea

Cross-Links

• PubChem: 163188320
• LOTUS: LTS0190512
• wikiData: Q105205742