Mikanin

Details

• Internal ID: bc1be843-66c5-49c0-8a8a-c51a4c30b9b9
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > Flavonols
• IUPAC Name: 3,5-dihydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
• SMILES (Canonical): COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O
• SMILES (Isomeric): COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O
• InChI: InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)17-16(21)14(19)13-11(25-17)8-12(23-2)18(24-3)15(13)20/h4-8,20-21H,1-3H3
• InChI Key: SGCYGSKAUSOJND-UHFFFAOYSA-N
• Popularity: 18 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₇
• Molecular Weight: 344.30 g/mol
• Exact Mass: 344.08960285 g/mol
• Topological Polar Surface Area (TPSA): 94.40 Ų
• XlogP: 3.10

Synonyms

• 4324-53-2
• 6-Hydroxy-6,7,4'-trimethylkaempferol
• 3,5-Dihydroxy-4',6,7-trimethoxyflavone
• 3,5-dihydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
• CHEMBL554063
• LMPK12112876
• AKOS040762729

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	98.38%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.54%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.92%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.89%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.54%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.73%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.59%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.63%	99.17%
CHEMBL2581	P07339	Cathepsin D	88.45%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.11%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.05%	94.45%
CHEMBL4208	P20618	Proteasome component C5	84.77%	90.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	83.81%	95.64%
CHEMBL3401	O75469	Pregnane X receptor	83.10%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.52%	95.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.47%	86.92%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.43%	94.42%

Plants that contains it

• Cassinia laevis
• Cyanthillium cinereum
• Helianthus microcephalus
• Mikania micrantha
• Salvia candidissima
• Zanthoxylum bungeanum

Cross-Links

• PubChem: 15560536
• NPASS: NPC49824
• ChEMBL: CHEMBL554063
• LOTUS: LTS0124917
• wikiData: Q104397257