2-(3,4-Dihydroxyphenyl)-5-hydroxy-3-methoxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one

Details

• Internal ID: 1f5d16db-3c76-4860-bbf4-d3b4bcee6bb6
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC)C4=CC(=C(C=C4)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC)C4=CC(=C(C=C4)O)O)O)O)O)O
• InChI: InChI=1S/C22H22O11/c1-8-16(26)18(28)19(29)22(31-8)32-10-6-13(25)15-14(7-10)33-20(21(30-2)17(15)27)9-3-4-11(23)12(24)5-9/h3-8,16,18-19,22-26,28-29H,1-2H3
• InChI Key: LZFDWQPXTCYLAG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₂O₁₁
• Molecular Weight: 462.40 g/mol
• Exact Mass: 462.11621151 g/mol
• Topological Polar Surface Area (TPSA): 175.00 Ų
• XlogP: 1.20

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	99.50%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.77%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.70%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.10%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.00%	94.00%
CHEMBL2581	P07339	Cathepsin D	94.44%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.36%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.59%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	89.49%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.91%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.44%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.45%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.85%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.94%	99.23%
CHEMBL4208	P20618	Proteasome component C5	83.43%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.06%	94.45%
CHEMBL3194	P02766	Transthyretin	81.94%	90.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.47%	95.78%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.39%	97.09%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	80.03%	95.53%

Plants that contains it

• Dacrycarpus dacrydioides

Cross-Links

• PubChem: 74978415
• LOTUS: LTS0205577
• wikiData: Q105159836