3-[[(2S,3S,4S,5S,6S)-6-[3-[(2S,3R,4R,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Details

• Internal ID: 06b1cc79-8814-4443-bbdc-a10714b96a08
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanidin 3-O-p-coumaroyl glycosides > Anthocyanidin 3-O-6-p-coumaroyl glycosides
• IUPAC Name: 3-[[(2S,3S,4S,5S,6S)-6-[3-[(2S,3R,4R,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-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)O
• SMILES (Isomeric): C1=CC(=C(C=C1/C=C/C(=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)O
• InChI: InChI=1S/C39H38O23/c40-16-8-22-17(23(9-16)59-38-35(54)33(52)32(51)26(61-38)13-57-29(48)11-27(45)46)10-24(37(58-22)15-6-20(43)30(49)21(44)7-15)60-39-36(55)34(53)31(50)25(62-39)12-56-28(47)4-2-14-1-3-18(41)19(42)5-14/h1-10,25-26,31-36,38-39,50-55H,11-13H2,(H6-,40,41,42,43,44,45,46,47,49)/p+1/t25-,26+,31-,32-,33+,34-,35+,36-,38-,39-/m1/s1
• InChI Key: BRCDVDQOVIAQRF-ZCBVMYEESA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₃₉O₂₃+
• Molecular Weight: 875.70 g/mol
• Exact Mass: 875.18821249 g/mol
• Topological Polar Surface Area (TPSA): 371.00 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	99.88%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.15%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.51%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.13%	96.00%
CHEMBL3194	P02766	Transthyretin	95.37%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.22%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.99%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.52%	99.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	92.73%	83.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.42%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.42%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.94%	89.62%
CHEMBL3401	O75469	Pregnane X receptor	85.53%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.30%	95.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.49%	95.83%
CHEMBL221	P23219	Cyclooxygenase-1	83.35%	90.17%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.08%	91.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.44%	94.33%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.26%	94.00%
CHEMBL2581	P07339	Cathepsin D	80.75%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.54%	97.09%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.13%	85.31%

Plants that contains it

• Salvia splendens

Cross-Links

• PubChem: 154497021
• LOTUS: LTS0238006
• wikiData: Q104944721