[(2R,3R,4S,5R,6R)-6-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

• Internal ID: d769c6f4-5b39-45f1-a6f7-34d3aeaa0f28
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCC(C4=CC(=C(C=C4)O)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OC[C@@H](C4=CC(=C(C=C4)O)O)O)O)O)O)O
• InChI: InChI=1S/C29H36O16/c1-12-22(37)23(38)24(39)29(42-12)45-27-25(40)28(41-11-19(35)14-4-6-16(32)18(34)9-14)43-20(10-30)26(27)44-21(36)7-3-13-2-5-15(31)17(33)8-13/h2-9,12,19-20,22-35,37-40H,10-11H2,1H3/b7-3+/t12-,19-,20+,22-,23+,24+,25+,26+,27-,28+,29-/m0/s1
• InChI Key: XDAXWJHQKZRSEY-FJXYVNTESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₆O₁₆
• Molecular Weight: 640.60 g/mol
• Exact Mass: 640.20033506 g/mol
• Topological Polar Surface Area (TPSA): 266.00 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	99.85%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.69%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.11%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.02%	96.00%
CHEMBL1951	P21397	Monoamine oxidase A	94.82%	91.49%
CHEMBL2581	P07339	Cathepsin D	92.61%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.58%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	92.31%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.94%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.86%	85.14%
CHEMBL3194	P02766	Transthyretin	88.26%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.16%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.38%	97.36%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.32%	86.92%
CHEMBL4208	P20618	Proteasome component C5	84.92%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.34%	99.15%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	81.87%	97.53%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.84%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.26%	95.89%

Plants that contains it

• Stachys byzantina

Cross-Links

• PubChem: 163000795
• LOTUS: LTS0031701
• wikiData: Q105325585