[6-[[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl]oxy]-3,4-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: 563e207e-6550-4f41-b1d9-6f7490cc87b5
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid 5-O-p-coumaroyl glycosides
• IUPAC Name: [6-[[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl]oxy]-3,4-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(C(OC2OC3=CC(=CC4=C3CC(C(O4)C5=CC(=C(C=C5)O)O)O)O)COC(=O)C=CC6=CC=C(C=C6)O)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(C(OC2OC3=CC(=CC4=C3CC(C(O4)C5=CC(=C(C=C5)O)O)O)O)COC(=O)C=CC6=CC=C(C=C6)O)O)O)O
• InChI: InChI=1S/C40H38O16/c1-51-32-14-21(4-10-27(32)44)6-13-35(48)56-39-37(50)36(49)33(19-52-34(47)12-5-20-2-8-23(41)9-3-20)55-40(39)54-31-17-24(42)16-30-25(31)18-29(46)38(53-30)22-7-11-26(43)28(45)15-22/h2-17,29,33,36-46,49-50H,18-19H2,1H3
• InChI Key: DFZHDDNFAQXALN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₃₈O₁₆
• Molecular Weight: 774.70 g/mol
• Exact Mass: 774.21598512 g/mol
• Topological Polar Surface Area (TPSA): 251.00 Ų
• XlogP: 3.60

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	99.78%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.43%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	99.30%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.91%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.86%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.65%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.44%	95.56%
CHEMBL3194	P02766	Transthyretin	93.58%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.45%	96.00%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	93.37%	97.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.46%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.86%	99.17%
CHEMBL4208	P20618	Proteasome component C5	89.12%	90.00%
CHEMBL4040	P28482	MAP kinase ERK2	88.51%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	88.39%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.12%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.67%	95.89%
CHEMBL3438	Q05513	Protein kinase C zeta	84.88%	88.48%
CHEMBL2581	P07339	Cathepsin D	83.04%	98.95%
CHEMBL2535	P11166	Glucose transporter	82.31%	98.75%
CHEMBL5255	O00206	Toll-like receptor 4	82.24%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.77%	95.89%

Plants that contains it

• Cinnamomum bejolghota

Cross-Links

• PubChem: 73818236
• LOTUS: LTS0208385
• wikiData: Q104978467