[5-[4,5-Dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: 65a556b0-84c7-4326-b2dd-c6881f7d6235
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [5-[4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CC(=O)OCC2(COC(C2O)OC3C(C(C(OC3OC4=CC(=C5C(=C4)OC(=CC5=O)C6=CC(=C(C=C6)O)OC)O)CO)O)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)C=CC(=O)OCC2(COC(C2O)OC3C(C(C(OC3OC4=CC(=C5C(=C4)OC(=CC5=O)C6=CC(=C(C=C6)O)OC)O)CO)O)O)O)O
• InChI: InChI=1S/C37H38O18/c1-48-25-9-17(3-6-20(25)39)4-8-29(43)50-15-37(47)16-51-36(34(37)46)55-33-32(45)31(44)28(14-38)54-35(33)52-19-11-22(41)30-23(42)13-24(53-27(30)12-19)18-5-7-21(40)26(10-18)49-2/h3-13,28,31-36,38-41,44-47H,14-16H2,1-2H3
• InChI Key: RATKAOGGXJTNHL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₃₈O₁₈
• Molecular Weight: 770.70 g/mol
• Exact Mass: 770.20581436 g/mol
• Topological Polar Surface Area (TPSA): 270.00 Ų
• XlogP: 1.30

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	99.82%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.68%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.13%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.04%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	95.04%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.94%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.91%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.79%	95.56%
CHEMBL3194	P02766	Transthyretin	93.99%	90.71%
CHEMBL3922	P50579	Methionine aminopeptidase 2	93.06%	97.28%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.47%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.61%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.61%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.45%	97.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.37%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.15%	99.15%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.85%	92.94%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.71%	86.92%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.84%	94.33%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.37%	95.78%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.59%	90.71%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.64%	97.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.25%	99.17%
CHEMBL4208	P20618	Proteasome component C5	82.18%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.59%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	80.42%	91.19%

Plants that contains it

• Apium graveolens

Cross-Links

• PubChem: 75033341
• LOTUS: LTS0156968
• wikiData: Q105232857