[(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxolan-3-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

• Internal ID: c32802fd-7810-4a3f-97ab-273dfa5e5503
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxolan-3-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): C1C(C(C(O1)OCC2C(C(C(C(O2)OCC3=CC=CC=C3)O)O)O)O)(COC(=O)C=CC4=CC(=C(C=C4)O)O)O
• SMILES (Isomeric): C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OCC3=CC=CC=C3)O)O)O)O)(COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O
• InChI: InChI=1S/C27H32O13/c28-17-8-6-15(10-18(17)29)7-9-20(30)38-13-27(35)14-39-26(24(27)34)37-12-19-21(31)22(32)23(33)25(40-19)36-11-16-4-2-1-3-5-16/h1-10,19,21-26,28-29,31-35H,11-14H2/b9-7+/t19-,21+,22+,23-,24+,25-,26-,27-/m1/s1
• InChI Key: UMWARQXKAJGQSG-BNBINOFXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₂O₁₃
• Molecular Weight: 564.50 g/mol
• Exact Mass: 564.18429107 g/mol
• Topological Polar Surface Area (TPSA): 205.00 Ų
• XlogP: -0.90

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	99.85%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.69%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	95.02%	94.62%
CHEMBL1951	P21397	Monoamine oxidase A	94.49%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.43%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	92.76%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.82%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.80%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.40%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.37%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.19%	95.50%
CHEMBL2179	P04062	Beta-glucocerebrosidase	88.37%	85.31%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.90%	99.17%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	87.63%	94.23%
CHEMBL3401	O75469	Pregnane X receptor	86.50%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.09%	96.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.08%	91.71%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	84.65%	88.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.13%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.80%	99.15%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.47%	83.00%
CHEMBL226	P30542	Adenosine A1 receptor	82.40%	95.93%

Plants that contains it

• Baccharis dracunculifolia

Cross-Links

• PubChem: 163074708
• LOTUS: LTS0222552
• wikiData: Q105275786