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

Details

• Internal ID: c23b5926-c832-4738-942f-66df7801f086
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-5-O-glycosides
• IUPAC Name: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-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)O)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)O)O)O)O)O)O)OC(=O)C=CC7=CC(=C(C=C7)O)OC
• InChI: InChI=1S/C44H50O24/c1-16-40(68-30(49)7-5-17-4-6-21(47)25(8-17)59-2)36(55)39(58)42(62-16)61-15-29-33(52)35(54)38(57)44(67-29)65-27-13-20-23(63-41(27)18-9-22(48)31(50)26(10-18)60-3)11-19(46)12-24(20)64-43-37(56)34(53)32(51)28(14-45)66-43/h4-13,16,28-29,32-40,42-45,51-58H,14-15H2,1-3H3,(H3-,46,47,48,49,50)/p+1/t16-,28+,29+,32-,33-,34-,35-,36-,37+,38+,39-,40-,42+,43+,44+/m0/s1
• InChI Key: DIZCGGRSLSQEOO-FYBAVGDVSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₅₁O₂₄+
• Molecular Weight: 963.90 g/mol
• Exact Mass: 963.27702749 g/mol
• Topological Polar Surface Area (TPSA): 364.00 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	99.84%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.07%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.90%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.65%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.50%	96.00%
CHEMBL3194	P02766	Transthyretin	95.27%	90.71%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.93%	97.36%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.70%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.22%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	92.23%	91.49%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.02%	92.94%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.11%	99.15%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	91.05%	89.62%
CHEMBL3401	O75469	Pregnane X receptor	89.29%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.39%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.88%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.46%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.12%	85.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.61%	95.50%
CHEMBL2581	P07339	Cathepsin D	84.50%	98.95%
CHEMBL4208	P20618	Proteasome component C5	83.02%	90.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.17%	86.92%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	80.56%	92.38%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.14%	95.89%

Plants that contains it

• Solanum tuberosum

Cross-Links

• PubChem: 163186319
• LOTUS: LTS0035434
• wikiData: Q104981860