[(2R,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-2-[[(1R,2R,4R,5R,6S,10R)-2-(hydroxymethyl)-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate

Details

• Internal ID: 46b6ef3d-556c-44fe-8e69-119a31b47083
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acid esters
• IUPAC Name: [(2R,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-2-[[(1R,2R,4R,5R,6S,10R)-2-(hydroxymethyl)-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (E)-3-(4-methoxyphenyl)prop-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=C(C=C6)OC)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]3C=CO[C@@H]([C@H]3[C@]4([C@@H]2O4)CO)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)OC(=O)C)OC(=O)/C=C/C6=CC=C(C=C6)OC)O
• InChI: InChI=1S/C33H42O17/c1-14-22(38)27(47-20(37)9-6-16-4-7-17(42-3)8-5-16)28(45-15(2)36)32(44-14)48-26-18-10-11-43-30(21(18)33(13-35)29(26)50-33)49-31-25(41)24(40)23(39)19(12-34)46-31/h4-11,14,18-19,21-32,34-35,38-41H,12-13H2,1-3H3/b9-6+/t14-,18+,19+,21+,22-,23+,24-,25+,26-,27+,28-,29-,30-,31-,32-,33+/m1/s1
• InChI Key: ZRTBPOAMWLLGTO-JRBUJLTESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₂O₁₇
• Molecular Weight: 710.70 g/mol
• Exact Mass: 710.24219987 g/mol
• Topological Polar Surface Area (TPSA): 242.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.45%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.51%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.49%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.24%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.87%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.47%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.77%	89.00%
CHEMBL4208	P20618	Proteasome component C5	90.50%	90.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.91%	97.36%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.31%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.85%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.37%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.16%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	85.91%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	85.82%	94.73%
CHEMBL2581	P07339	Cathepsin D	84.77%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.69%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.48%	91.07%
CHEMBL226	P30542	Adenosine A1 receptor	81.69%	95.93%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.30%	87.67%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.88%	97.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.83%	94.08%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.52%	81.11%

Plants that contains it

• Buddleja japonica
• Salvia miltiorrhiza
• Scrophularia nodosa

Cross-Links

• PubChem: 162966308
• LOTUS: LTS0146292
• wikiData: Q105372931