[5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-8-yl] 3,4,5,6-tetrahydroxyoxane-2-carboxylate

Details

• Internal ID: 16fccaf7-56be-41a4-a85a-f0b9de8ae43e
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 3-O-methylated flavonoids
• IUPAC Name: [5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-8-yl] 3,4,5,6-tetrahydroxyoxane-2-carboxylate
• SMILES (Canonical): COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC(=O)C4C(C(C(C(O4)O)O)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC(=O)C4C(C(C(C(O4)O)O)O)O)O
• InChI: InChI=1S/C22H20O13/c1-32-13-4-7(2-3-8(13)23)12-6-10(25)14-9(24)5-11(26)18(19(14)33-12)34-22(31)20-16(28)15(27)17(29)21(30)35-20/h2-6,15-17,20-21,23-24,26-30H,1H3
• InChI Key: BWMDGCXULMGOMQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₀O₁₃
• Molecular Weight: 492.40 g/mol
• Exact Mass: 492.09039069 g/mol
• Topological Polar Surface Area (TPSA): 213.00 Ų
• XlogP: 0.30

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	98.06%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.57%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.27%	89.00%
CHEMBL2581	P07339	Cathepsin D	91.82%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.72%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.13%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.80%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.67%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.55%	99.17%
CHEMBL3194	P02766	Transthyretin	87.19%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.89%	95.56%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	86.88%	89.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.99%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.95%	99.23%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.12%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.90%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	83.80%	94.73%
CHEMBL3438	Q05513	Protein kinase C zeta	83.61%	88.48%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.52%	97.14%

Plants that contains it

• Gratiola officinalis

Cross-Links

• PubChem: 162877622
• LOTUS: LTS0161430
• wikiData: Q104947378