4-oxo-4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]butanoic acid

Details

• Internal ID: 43dcea91-3575-4185-9743-02ef1868d2e0
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-5-O-glycosides
• IUPAC Name: 4-oxo-4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]butanoic acid
• SMILES (Canonical): C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)COC(=O)CCC(=O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CCC(=O)O)O)O)O)O
• InChI: InChI=1S/C31H34O18/c32-10-19-23(38)25(40)27(42)30(48-19)46-17-8-14(34)7-16-15(17)9-18(29(45-16)12-1-3-13(33)4-2-12)47-31-28(43)26(41)24(39)20(49-31)11-44-22(37)6-5-21(35)36/h1-4,7-9,19-20,23-28,30-32,38-43H,5-6,10-11H2,(H2-,33,34,35,36)/p+1/t19-,20+,23+,24+,25-,26-,27+,28+,30+,31+/m0/s1
• InChI Key: WEDQIJAUFIWMNC-FYRDYRFTSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₃₅O₁₈+
• Molecular Weight: 695.60 g/mol
• Exact Mass: 695.18233926 g/mol
• Topological Polar Surface Area (TPSA): 284.00 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	98.23%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.55%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.52%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.71%	89.00%
CHEMBL2581	P07339	Cathepsin D	92.36%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.70%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.44%	99.15%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.57%	95.78%
CHEMBL5255	O00206	Toll-like receptor 4	85.34%	92.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.31%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.36%	86.92%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.89%	91.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.62%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.57%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	82.54%	83.82%
CHEMBL220	P22303	Acetylcholinesterase	82.19%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.12%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	80.83%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.78%	95.56%

Plants that contains it

• Centaurea cyanus

Cross-Links

• PubChem: 163191442
• LOTUS: LTS0260034
• wikiData: Q105302915