[(2R,3S,4S,5R,6S)-6-[(2S,3S,4S,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: 2490adf0-ffe7-4f34-8c54-2426a75a7a2a
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanidin 3-O-p-coumaroyl glycosides > Anthocyanidin 3-O-6-p-coumaroyl glycosides
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[(2S,3S,4S,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3OC4=C([O+]=C5C=C(C=C(C5=C4)OC6C(C(C(C(O6)CO)O)O)O)O)C7=CC(=C(C=C7)O)O)COC(=O)C=CC8=CC(=C(C=C8)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]([C@@H]([C@@H](O[C@H]3OC4=C([O+]=C5C=C(C=C(C5=C4)O[C@H]6[C@@H]([C@H]([C@@H]([C@@H](O6)CO)O)O)O)O)C7=CC(=C(C=C7)O)O)COC(=O)/C=C/C8=CC(=C(C=C8)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C51H52O26/c52-18-34-39(61)42(64)45(67)49(74-34)72-32-16-25(54)15-31-26(32)17-33(47(71-31)23-6-10-28(56)30(58)14-23)73-51-48(44(66)41(63)36(76-51)20-70-38(60)12-5-22-3-9-27(55)29(57)13-22)77-50-46(68)43(65)40(62)35(75-50)19-69-37(59)11-4-21-1-7-24(53)8-2-21/h1-17,34-36,39-46,48-52,61-68H,18-20H2,(H5-,53,54,55,56,57,58,59,60)/p+1/t34-,35+,36-,39+,40+,41+,42-,43-,44-,45+,46+,48-,49+,50-,51+/m0/s1
• InChI Key: XOWPCENJGHKMBA-SPFUWTPBSA-O
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₅₃O₂₆+
• Molecular Weight: 1081.90 g/mol
• Exact Mass: 1081.28250679 g/mol
• Topological Polar Surface Area (TPSA): 412.00 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	99.56%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.99%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.44%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.45%	86.33%
CHEMBL3194	P02766	Transthyretin	95.35%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.19%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.26%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.62%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.98%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.43%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.41%	86.92%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.18%	83.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.18%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	84.77%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	84.59%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.87%	94.45%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.15%	95.78%
CHEMBL2581	P07339	Cathepsin D	82.93%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	82.34%	94.75%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.09%	97.28%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.85%	89.62%
CHEMBL5255	O00206	Toll-like receptor 4	81.76%	92.50%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	81.48%	80.78%
CHEMBL206	P03372	Estrogen receptor alpha	81.32%	97.64%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.47%	91.71%

Plants that contains it

• Ipomoea asarifolia

Cross-Links

• PubChem: 161771014
• LOTUS: LTS0072826
• wikiData: Q105337976