3-oxo-3-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxo-7-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]propanoic acid

Details

• Internal ID: 947b550d-f64b-40d9-ad3d-69ba96f74492
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid 3p-O-p-coumaroyl glycosides
• IUPAC Name: 3-oxo-3-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxo-7-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]propanoic acid
• InChI: InChI=1S/C56H58O30/c1-75-33-13-23(3-8-28(33)57)5-11-41(63)77-20-37-44(66)47(69)50(72)54(84-37)80-26-16-31(60)27-18-36(83-56-52(74)49(71)46(68)39(86-56)22-79-43(65)19-40(61)62)53(81-32(27)17-26)25-7-10-30(59)35(15-25)82-55-51(73)48(70)45(67)38(85-55)21-78-42(64)12-6-24-4-9-29(58)34(14-24)76-2/h3-18,37-39,44-52,54-59,66-74H,19-22H2,1-2H3,(H,61,62)/t37-,38+,39-,44-,45-,46-,47-,48-,49-,50+,51+,52-,54+,55+,56+/m0/s1
• InChI Key: JFDMVFCEHFDXJK-NIGBQGMVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₅₈O₃₀
• Molecular Weight: 1211.00 g/mol
• Exact Mass: 1210.30129043 g/mol
• Topological Polar Surface Area (TPSA): 459.00 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	99.30%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.80%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.45%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.65%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.45%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.37%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.29%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.03%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.63%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	92.27%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.69%	95.56%
CHEMBL3194	P02766	Transthyretin	90.24%	90.71%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	86.93%	95.83%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.51%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.96%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.39%	94.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.19%	86.92%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.12%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	83.00%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	82.80%	90.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.58%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163192054
• LOTUS: LTS0020007
• wikiData: Q105126633