3-[[(2R,3S,4R,5S,6S)-6-[3-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-3-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Details

• Internal ID: 14d5925d-f824-4bcb-8e7c-3964c13f62ff
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid 3-O-p-coumaroyl glycosides
• IUPAC Name: 3-[[(2R,3S,4R,5S,6S)-6-[3-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-3-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES (Canonical): C1C(C(C(C(O1)OC2C(C(C(OC2OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)COC(=O)C=CC7=CC=C(C=C7)O)O)O)O)O)O
• SMILES (Isomeric): C1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]([C@H](O[C@H]2OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@H]([C@@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)COC(=O)C=CC7=CC=C(C=C7)O)O)O)O)O)O
• InChI: InChI=1S/C44H46O25/c45-19-5-1-17(2-6-19)3-8-31(52)61-15-29-35(56)37(58)41(69-42-38(59)33(54)24(49)14-63-42)44(68-29)66-27-12-21-25(64-40(27)18-4-7-22(47)23(48)9-18)10-20(46)11-26(21)65-43-39(60)36(57)34(55)28(67-43)16-62-32(53)13-30(50)51/h1-12,24,28-29,33-39,41-44,49,54-60H,13-16H2,(H4-,45,46,47,48,50,51,52)/p+1/t24-,28-,29-,33-,34-,35-,36-,37-,38-,39+,41+,42+,43-,44-/m1/s1
• InChI Key: JKGXHHXZZLNEGD-XUYFGVRGSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₄₇O₂₅+
• Molecular Weight: 975.80 g/mol
• Exact Mass: 975.24064198 g/mol
• Topological Polar Surface Area (TPSA): 389.00 Ų
• XlogP: 0.00

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	99.80%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.98%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.10%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.06%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.38%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.74%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.39%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.25%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	90.81%	95.93%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	90.77%	95.83%
CHEMBL3194	P02766	Transthyretin	89.77%	90.71%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	89.37%	83.00%
CHEMBL2581	P07339	Cathepsin D	89.22%	98.95%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	88.90%	97.31%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.03%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.95%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.07%	89.62%
CHEMBL2179	P04062	Beta-glucocerebrosidase	85.20%	85.31%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.18%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.13%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	83.99%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.15%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	82.43%	94.75%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.16%	91.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.31%	86.92%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 163190798
• LOTUS: LTS0057173
• wikiData: Q23464928