2-(3,4-Dihydroxyphenyl)-3-[3,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxychromen-4-one

Details

• Internal ID: e9a25bdd-46e9-43ed-b751-9a9886d094bf
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-3-[3,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)OC6C(C(C(CO6)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)O)C5=CC(=C(C=C5)O)O)O)OC6C(C(C(CO6)O)O)O)O)O)O)O
• InChI: InChI=1S/C32H38O20/c1-9-19(38)23(42)25(44)30(48-9)47-8-17-21(40)28(51-31-24(43)20(39)15(37)7-46-31)26(45)32(50-17)52-29-22(41)18-14(36)5-11(33)6-16(18)49-27(29)10-2-3-12(34)13(35)4-10/h2-6,9,15,17,19-21,23-26,28,30-40,42-45H,7-8H2,1H3
• InChI Key: CQMSQHDOEOFIOD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₈O₂₀
• Molecular Weight: 742.60 g/mol
• Exact Mass: 742.19564360 g/mol
• Topological Polar Surface Area (TPSA): 324.00 Ų
• XlogP: -2.80

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	99.83%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.68%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.30%	89.00%
CHEMBL2581	P07339	Cathepsin D	97.79%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.68%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.95%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.33%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	91.85%	94.73%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	91.72%	95.64%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.79%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.57%	95.56%
CHEMBL4208	P20618	Proteasome component C5	86.87%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.28%	97.09%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	84.67%	80.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.57%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.55%	90.71%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.94%	80.78%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.70%	99.17%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.41%	95.78%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	81.81%	92.78%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.70%	99.23%
CHEMBL226	P30542	Adenosine A1 receptor	80.67%	95.93%

Plants that contains it

• Camellia reticulata

Cross-Links

• PubChem: 162961056
• LOTUS: LTS0023113
• wikiData: Q104968141