Corniculatusin

Details

• Internal ID: 49df8b21-4b6a-4546-a6b2-cbe096ff0f7c
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > Flavonols
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-methoxychromen-4-one
• SMILES (Canonical): COC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O)O
• SMILES (Isomeric): COC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O)O
• InChI: InChI=1S/C16H12O8/c1-23-15-10(20)5-9(19)11-12(21)13(22)14(24-16(11)15)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3
• InChI Key: ZASFHSAGASJGRN-UHFFFAOYSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₈
• Molecular Weight: 332.26 g/mol
• Exact Mass: 332.05321734 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: 2.10

Synonyms

• 8-methoxyquercetin
• 27500-34-1
• 3,3',4',5,7-Pentahydroxy-8-methoxyflavone
• 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-methoxy-
• C04527
• CHEBI:28018
• DTXSID90181918
• LMPK12113234
• Q27103456
• 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-methoxy-4H-chromen-4-one

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	99.49%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.06%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.01%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.18%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.26%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.09%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.81%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	87.14%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	86.57%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.02%	95.56%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	84.56%	98.11%
CHEMBL3194	P02766	Transthyretin	84.13%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.18%	99.23%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.89%	85.30%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	81.01%	80.78%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.34%	99.17%

Plants that contains it

• Lotus corniculatus
• Rhaponticoides africana
• Sedum litoreum

Cross-Links

• PubChem: 5280695
• LOTUS: LTS0195081
• wikiData: Q27103456