[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-[4-[(2S,3R,4S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoate

Details

• Internal ID: 8b660500-f802-43ed-91d5-c53ed9c8a891
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides
• IUPAC Name: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-[4-[(2S,3R,4S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoate
• InChI: InChI=1S/C53H56O26/c1-22-49(79-39(59)13-7-23-4-9-27(10-5-23)74-52-46(66)43(63)41(61)36(77-52)20-71-38(58)12-8-24-6-11-29(55)31(57)14-24)45(65)48(68)51(73-22)72-21-37-42(62)44(64)47(67)53(78-37)76-35-19-28-30(56)17-26(54)18-32(28)75-50(35)25-15-33(69-2)40(60)34(16-25)70-3/h4-19,22,36-37,41-49,51-53,61-68H,20-21H2,1-3H3,(H4-,54,55,56,57,58,60)/p+1/b13-7+/t22-,36+,37+,41?,42-,43-,44-,45-,46+,47+,48-,49-,51+,52+,53+/m0/s1
• InChI Key: QEXIJXCCZOALAC-YFPWUVGOSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₅₇O₂₆+
• Molecular Weight: 1110.00 g/mol
• Exact Mass: 1109.31380692 g/mol
• Topological Polar Surface Area (TPSA): 390.00 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	99.78%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.51%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	98.17%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.03%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.80%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.79%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.76%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.60%	99.15%
CHEMBL3194	P02766	Transthyretin	94.47%	90.71%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.90%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.84%	95.56%
CHEMBL4208	P20618	Proteasome component C5	91.48%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.99%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.95%	97.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.26%	89.62%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.77%	92.62%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	87.43%	80.78%
CHEMBL2581	P07339	Cathepsin D	87.20%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.26%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.29%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.00%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	82.49%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.88%	95.89%
CHEMBL1907	P15144	Aminopeptidase N	80.77%	93.31%

Plants that contains it

• Petunia inflata

Cross-Links

• PubChem: 163186885
• LOTUS: LTS0085429
• wikiData: Q105219428