[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[[(1S,2S,4S,5S,6R,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]-6-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate

Details

• Internal ID: cf146a14-bf28-451e-bf47-f312f0e5b956
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acid esters
• IUPAC Name: [(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[[(1S,2S,4S,5S,6R,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]-6-methyloxan-3-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=CC6=CC=C(C=C6)OC)O)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=C/C6=CC=C(C=C6)OC)O)O
• InChI: InChI=1S/C31H40O16/c1-13-20(35)23(38)26(44-18(34)8-5-14-3-6-15(40-2)7-4-14)30(42-13)45-25-16-9-10-41-28(19(16)31(12-33)27(25)47-31)46-29-24(39)22(37)21(36)17(11-32)43-29/h3-10,13,16-17,19-30,32-33,35-39H,11-12H2,1-2H3/b8-5+/t13-,16+,17+,19+,20-,21+,22-,23+,24+,25-,26+,27-,28-,29-,30-,31+/m0/s1
• InChI Key: LLIQKSHHYOJCRY-QVPDUFJHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₀O₁₆
• Molecular Weight: 668.60 g/mol
• Exact Mass: 668.23163518 g/mol
• Topological Polar Surface Area (TPSA): 236.00 Ų
• XlogP: -1.70

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	99.28%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.33%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.19%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.05%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.74%	96.09%
CHEMBL4208	P20618	Proteasome component C5	92.05%	90.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.01%	97.36%
CHEMBL221	P23219	Cyclooxygenase-1	91.82%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.56%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.16%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.05%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.71%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	86.57%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	84.95%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.58%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.54%	91.07%
CHEMBL226	P30542	Adenosine A1 receptor	83.05%	95.93%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	80.85%	87.67%

Plants that contains it

• Premna microphylla
• Verbascum thapsus

Cross-Links

• PubChem: 15736671
• LOTUS: LTS0040003
• wikiData: Q105153530