2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one

Details

• Internal ID: 1dcb42dc-b052-4517-a825-3a28a4a1ba45
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C33H40O20/c1-9-19(37)23(41)26(44)31(48-9)47-8-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-15(36)6-12(50-32-27(45)24(42)20(38)10(2)49-32)7-16(18)51-29(30)11-3-4-13(34)14(35)5-11/h3-7,9-10,17,19-21,23-28,31-39,41-46H,8H2,1-2H3
• InChI Key: BFCXCFJUDBNEMU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₀O₂₀
• Molecular Weight: 756.70 g/mol
• Exact Mass: 756.21129366 g/mol
• Topological Polar Surface Area (TPSA): 324.00 Ų
• XlogP: -2.60

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	99.58%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.49%	91.49%
CHEMBL2581	P07339	Cathepsin D	97.29%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.06%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.05%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.71%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.69%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	94.15%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.92%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.83%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.21%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.78%	97.09%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	86.05%	95.64%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.72%	95.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.60%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.24%	97.36%
CHEMBL4208	P20618	Proteasome component C5	82.25%	90.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	81.91%	80.78%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.10%	93.65%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.39%	86.92%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.17%	94.80%

Plants that contains it

• Aconitum anthora
• Coutoubea spicata
• Lathyrus chrysanthus
• Lepidium cartilagineum

Cross-Links

• PubChem: 13845945
• LOTUS: LTS0109763
• wikiData: Q104933977