3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid

Details

• Internal ID: 72576f78-c031-47a3-8e2f-b6389ef3c567
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-7-O-Glycosides
• IUPAC Name: 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid
• SMILES (Canonical): C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)OC5C(C(C(C(O5)CO)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)CC(=O)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](O5)CO)O)O)O)O
• InChI: InChI=1S/C30H32O18/c31-9-18-22(37)24(39)26(41)29(47-18)44-13-5-15(33)14-7-17(28(45-16(14)6-13)11-1-3-12(32)4-2-11)46-30-27(42)25(40)23(38)19(48-30)10-43-21(36)8-20(34)35/h1-7,18-19,22-27,29-31,37-42H,8-10H2,(H2-,32,33,34,35)/p+1/t18-,19+,22+,23+,24-,25-,26+,27+,29+,30+/m0/s1
• InChI Key: FWXROQWVMFXBGG-FOXALURDSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₃O₁₈+
• Molecular Weight: 681.60 g/mol
• Exact Mass: 681.16668920 g/mol
• Topological Polar Surface Area (TPSA): 284.00 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	98.87%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.77%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.18%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.49%	99.17%
CHEMBL2581	P07339	Cathepsin D	91.78%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.59%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.26%	94.00%
CHEMBL220	P22303	Acetylcholinesterase	86.35%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.34%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.31%	86.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.56%	95.83%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.88%	85.14%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.49%	94.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.96%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.14%	95.56%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.89%	85.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.32%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.19%	97.09%

Plants that contains it

• Delphinium schmalhausenii

Cross-Links

• PubChem: 163188939
• LOTUS: LTS0081965
• wikiData: Q105003693