[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: 8bb7e6ff-3a3b-46b6-ab58-be13946022cf
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid 3p-O-p-coumaroyl glycosides
• IUPAC Name: [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=CC(=O)C4=CC(=C(OC4=C3)C5=CC(=C(C(=C5)OC6C(C(C(C(O6)COC(=O)C=CC7=CC=C(C=C7)O)O)O)O)O)OC8C(C(C(C(O8)COC(=O)C=CC9=CC=C(C=C9)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C=CC(=O)OC[C@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=O)C4=CC(=C(OC4=C3)C5=CC(=C(C(=C5)O[C@H]6[C@H]([C@@H]([C@@H]([C@H](O6)COC(=O)C=CC7=CC=C(C=C7)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COC(=O)C=CC9=CC=C(C=C9)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O
• InChI: InChI=1S/C66H68O33/c67-24-42-50(76)54(80)59(85)66(96-42)95-41-23-36-37(71)21-35(91-63-58(84)55(81)51(77)43(97-63)25-88-46(72)16-7-28-1-10-32(68)11-2-28)22-38(36)92-62(41)31-19-39(93-64-60(86)56(82)52(78)44(98-64)26-89-47(73)17-8-29-3-12-33(69)13-4-29)49(75)40(20-31)94-65-61(87)57(83)53(79)45(99-65)27-90-48(74)18-9-30-5-14-34(70)15-6-30/h1-23,42-45,50-61,63-70,75-87H,24-27H2/t42-,43+,44-,45-,50-,51-,52-,53-,54+,55+,56-,57+,58-,59-,60+,61-,63-,64-,65-,66-/m1/s1
• InChI Key: ACDFZTTZFFZFFC-BBDCKABLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₆H₆₈O₃₃
• Molecular Weight: 1389.20 g/mol
• Exact Mass: 1388.3642846 g/mol
• Topological Polar Surface Area (TPSA): 523.00 Ų
• XlogP: -1.20

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	98.90%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.58%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.44%	89.00%
CHEMBL3194	P02766	Transthyretin	94.79%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	94.72%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.29%	96.00%
CHEMBL2581	P07339	Cathepsin D	92.54%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.86%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.68%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.40%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	86.37%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.35%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.30%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.14%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.82%	99.15%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.23%	95.78%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.52%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.13%	96.21%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.84%	89.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.26%	94.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.75%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.69%	96.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.30%	95.64%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.00%	97.28%

Plants that contains it

• Dianella nigra

Cross-Links

• PubChem: 163191961
• LOTUS: LTS0127566
• wikiData: Q104909021