7-[[3-[(3,6-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl)oxy]-6-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one

Details

• Internal ID: b28412e5-6ac9-4b33-b530-bff3308d623f
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 7-[[3-[(3,6-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl)oxy]-6-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one
• SMILES (Canonical): C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C4C(O3)C(C(=O)O4)O)OC5C(C6C(O5)C(C(=O)O6)O)O)C7=CC(=C(C=C7)O)O
• SMILES (Isomeric): C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C4C(O3)C(C(=O)O4)O)OC5C(C6C(O5)C(C(=O)O6)O)O)C7=CC(=C(C=C7)O)O
• InChI: InChI=1S/C27H24O16/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)38-13)37-27-23(22-20(42-27)17(33)25(36)40-22)43-26-18(34)21-19(41-26)16(32)24(35)39-21/h1-5,13,16-23,26-30,32-34H,6H2
• InChI Key: QLCNJZHWGARWON-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₂₄O₁₆
• Molecular Weight: 604.50 g/mol
• Exact Mass: 604.10643467 g/mol
• Topological Polar Surface Area (TPSA): 237.00 Ų
• XlogP: -0.40

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	99.53%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.18%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.70%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.73%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.15%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.88%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.03%	95.89%
CHEMBL4208	P20618	Proteasome component C5	89.28%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.47%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.92%	99.23%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.77%	94.80%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	86.84%	92.68%
CHEMBL2581	P07339	Cathepsin D	86.74%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.42%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.59%	94.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.73%	95.78%
CHEMBL3401	O75469	Pregnane X receptor	83.66%	94.73%
CHEMBL3194	P02766	Transthyretin	82.95%	90.71%
CHEMBL4531	P17931	Galectin-3	82.66%	96.90%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.49%	96.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.46%	99.17%

Plants that contains it

• Perilla frutescens

Cross-Links

• PubChem: 163015734
• LOTUS: LTS0200764
• wikiData: Q105223490