3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3-[(2S,3S,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Details

• Internal ID: 5f4608dd-a8fb-4e74-80a5-9197802a8266
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanidin 3-O-p-coumaroyl glycosides > Anthocyanidin 3-O-6-p-coumaroyl glycosides
• IUPAC Name: 3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3-[(2S,3S,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES (Canonical): C1=CC(=C(C=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1C=CC(=O)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)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O
• InChI: InChI=1S/C39H38O22/c40-17-9-23-18(24(10-17)58-38-35(53)33(51)32(50)27(60-38)14-56-30(48)12-28(45)46)11-25(37(57-23)16-3-5-20(42)22(44)8-16)59-39-36(54)34(52)31(49)26(61-39)13-55-29(47)6-2-15-1-4-19(41)21(43)7-15/h1-11,26-27,31-36,38-39,49-54H,12-14H2,(H5-,40,41,42,43,44,45,46,47)/p+1/t26-,27-,31-,32-,33+,34+,35-,36+,38-,39-/m1/s1
• InChI Key: GETJVNWBYXAIFC-RRZWDRQASA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₃₉O₂₂+
• Molecular Weight: 859.70 g/mol
• Exact Mass: 859.19329787 g/mol
• Topological Polar Surface Area (TPSA): 350.00 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	99.62%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.00%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.30%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.84%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.63%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.52%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.27%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.14%	96.09%
CHEMBL3194	P02766	Transthyretin	91.79%	90.71%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.36%	83.00%
CHEMBL221	P23219	Cyclooxygenase-1	88.83%	90.17%
CHEMBL2581	P07339	Cathepsin D	87.35%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.45%	95.56%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.56%	95.83%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.51%	95.50%
CHEMBL2179	P04062	Beta-glucocerebrosidase	84.39%	85.31%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.40%	89.62%
CHEMBL3401	O75469	Pregnane X receptor	81.79%	94.73%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.42%	91.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.40%	86.92%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.17%	85.14%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.10%	94.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.04%	97.09%

Plants that contains it

• Salvia coccinea

Cross-Links

• PubChem: 163185251
• LOTUS: LTS0071730
• wikiData: Q105007325