[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: accdbcda-7446-44b6-be60-eb0ef9dec46c
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-5-O-glycosides
• IUPAC Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C(=C6)OC)O)OC)O)O)O)O)O)OC(=O)C=CC7=CC(=C(C=C7)O)OC
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C(=C6)OC)O)OC)O)O)O)O)O)OC(=O)C=CC7=CC(=C(C=C7)O)OC
• InChI: InChI=1S/C45H52O24/c1-17-41(69-31(49)8-6-18-5-7-22(48)25(9-18)59-2)37(55)40(58)43(63-17)62-16-30-34(52)36(54)39(57)45(68-30)66-28-14-21-23(64-42(28)19-10-26(60-3)32(50)27(11-19)61-4)12-20(47)13-24(21)65-44-38(56)35(53)33(51)29(15-46)67-44/h5-14,17,29-30,33-41,43-46,51-58H,15-16H2,1-4H3,(H2-,47,48,49,50)/p+1/t17-,29+,30+,33-,34-,35-,36+,37-,38+,39+,40-,41-,43+,44+,45+/m0/s1
• InChI Key: VEUBIJCEGPLGKZ-FOADQTSNSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₅₃O₂₄+
• Molecular Weight: 977.90 g/mol
• Exact Mass: 977.29267755 g/mol
• Topological Polar Surface Area (TPSA): 353.00 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	99.76%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.83%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.81%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.79%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.13%	96.00%
CHEMBL1951	P21397	Monoamine oxidase A	94.54%	91.49%
CHEMBL3194	P02766	Transthyretin	94.35%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.98%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.60%	99.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.51%	97.36%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.51%	92.94%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.64%	99.15%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.60%	89.62%
CHEMBL3401	O75469	Pregnane X receptor	87.90%	94.73%
CHEMBL2581	P07339	Cathepsin D	87.30%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.53%	92.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.96%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.48%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.43%	85.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.32%	95.50%
CHEMBL4208	P20618	Proteasome component C5	82.90%	90.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.71%	86.92%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	80.46%	92.38%

Plants that contains it

• Solanum tuberosum

Cross-Links

• PubChem: 163185763
• LOTUS: LTS0124887
• wikiData: Q105284866