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

Details

• Internal ID: fd8db56a-7ada-49dc-9791-bb64c45ac32c
• 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,4R,5R,6S)-3-(2-carboxyacetyl)oxy-6-[3-[(2S,3S,4S,5S,6S)-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-4,5-dihydroxyoxan-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)OC(=O)CC(=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)OC(=O)CC(=O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C42H40O26/c43-17-8-23-18(24(9-17)64-42-38(60)36(58)40(68-32(54)12-29(50)51)27(67-42)14-62-31(53)11-28(48)49)10-25(39(63-23)16-6-21(46)33(55)22(47)7-16)65-41-37(59)35(57)34(56)26(66-41)13-61-30(52)4-2-15-1-3-19(44)20(45)5-15/h1-10,26-27,34-38,40-42,56-60H,11-14H2,(H7-,43,44,45,46,47,48,49,50,51,52,55)/p+1/t26-,27-,34+,35-,36+,37-,38+,40+,41+,42+/m0/s1
• InChI Key: ISORUJJVGRWMCI-PIHLMBMESA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₄₁O₂₆+
• Molecular Weight: 961.80 g/mol
• Exact Mass: 961.18860641 g/mol
• Topological Polar Surface Area (TPSA): 414.00 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	99.87%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.70%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.53%	89.00%
CHEMBL3194	P02766	Transthyretin	96.09%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.70%	99.15%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.54%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.44%	86.33%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	94.69%	83.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.65%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.35%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.52%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.99%	94.73%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.66%	97.36%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.29%	95.83%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.20%	95.50%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	84.15%	82.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.02%	94.33%
CHEMBL2581	P07339	Cathepsin D	82.88%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.88%	89.62%
CHEMBL5255	O00206	Toll-like receptor 4	82.06%	92.50%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.88%	94.00%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	81.68%	97.31%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.56%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	80.32%	90.17%

Plants that contains it

• Salvia splendens

Cross-Links

• PubChem: 154497407
• LOTUS: LTS0156485
• wikiData: Q105119678