Pelargonidin 3-(6''-succinyl-glucoside)

Details

• Internal ID: f153b8d8-2fdd-4790-85a1-09f3a2f0ff16
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides
• IUPAC Name: 4-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid
• SMILES (Canonical): C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)COC(=O)CCC(=O)O)O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CCC(=O)O)O)O)O)O)O)O
• InChI: InChI=1S/C25H24O13/c26-12-3-1-11(2-4-12)24-17(9-14-15(28)7-13(27)8-16(14)36-24)37-25-23(34)22(33)21(32)18(38-25)10-35-20(31)6-5-19(29)30/h1-4,7-9,18,21-23,25,32-34H,5-6,10H2,(H3-,26,27,28,29,30)/p+1/t18-,21-,22+,23-,25-/m1/s1
• InChI Key: UBUSYXLSGMWUJJ-WVXUANQFSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₅O₁₃+
• Molecular Weight: 533.50 g/mol
• Exact Mass: 533.12951585 g/mol
• Topological Polar Surface Area (TPSA): 204.00 Ų
• XlogP: 0.00

Synonyms

• Pelargonidin 3-(6''-succinyl-glucoside)
• Pelargonidin 3-O-(6''-succinyl-glucoside)

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	98.58%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	97.57%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.75%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.50%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.39%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.75%	89.00%
CHEMBL2581	P07339	Cathepsin D	93.26%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.13%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.26%	94.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.14%	95.78%
CHEMBL1951	P21397	Monoamine oxidase A	85.20%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.01%	94.45%
CHEMBL3194	P02766	Transthyretin	84.67%	90.71%
CHEMBL5255	O00206	Toll-like receptor 4	83.27%	92.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.70%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.08%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.67%	95.50%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.18%	91.71%
CHEMBL340	P08684	Cytochrome P450 3A4	80.48%	91.19%

Plants that contains it

• Rubus idaeus

Cross-Links

• PubChem: 101209468
• LOTUS: LTS0257496
• wikiData: Q105269676