3-[(2S,3R,4R,5S,6R)-6-[[(2R,3S,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]oxy-3-oxopropanoic acid

Details

• Internal ID: e9f18c47-96b6-408b-8f8c-7edd4d188527
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides
• IUPAC Name: 3-[(2S,3R,4R,5S,6R)-6-[[(2R,3S,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]oxy-3-oxopropanoic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)OC)O)OC)O)O)O)O)O)O)O)OC(=O)CC(=O)O
• 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=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)OC)O)OC)O)O)O)O)O)O)O)OC(=O)CC(=O)O
• InChI: InChI=1S/C32H36O19/c1-11-29(51-22(37)9-21(35)36)26(41)28(43)31(47-11)46-10-20-24(39)25(40)27(42)32(50-20)49-19-8-14-15(34)6-13(33)7-16(14)48-30(19)12-4-17(44-2)23(38)18(5-12)45-3/h4-8,11,20,24-29,31-32,39-43H,9-10H2,1-3H3,(H3-,33,34,35,36,38)/p+1/t11-,20+,24+,25-,26+,27+,28-,29-,31+,32+/m0/s1
• InChI Key: SWOZHJRGJSGUJO-KJLIOSKWSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₇O₁₉+
• Molecular Weight: 725.60 g/mol
• Exact Mass: 725.19290395 g/mol
• Topological Polar Surface Area (TPSA): 282.00 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	99.31%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.12%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.30%	99.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.25%	97.36%
CHEMBL2581	P07339	Cathepsin D	94.20%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.17%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.71%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.07%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.92%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.90%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.20%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.38%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.96%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	84.23%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.01%	92.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.78%	95.89%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.47%	82.50%
CHEMBL340	P08684	Cytochrome P450 3A4	80.15%	91.19%

Plants that contains it

• Oxalis triangularis

Cross-Links

• PubChem: 163185856
• LOTUS: LTS0073909
• wikiData: Q105262782