Taiwaniaflavone

Details

• Internal ID: 65913461-4e5c-474c-a42c-997ee18d2377
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones
• IUPAC Name: 3-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
• SMILES (Canonical): C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O
• InChI: InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)30-26(29(38)28-21(36)9-17(33)11-25(28)40-30)18-7-14(3-6-19(18)34)23-12-22(37)27-20(35)8-16(32)10-24(27)39-23/h1-12,31-36H
• InChI Key: IMKDLTDRZZSWPR-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₁₈O₁₀
• Molecular Weight: 538.50 g/mol
• Exact Mass: 538.08999677 g/mol
• Topological Polar Surface Area (TPSA): 174.00 Ų
• XlogP: 5.00

Synonyms

• 27090-22-8
• 3-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
• CHEMBL272861
• SCHEMBL13980966
• BDBM50093525

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	5400 nM	IC50	PMID: 25907369

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL242	Q92731	Estrogen receptor beta	98.74%	98.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.93%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.04%	89.00%
CHEMBL3194	P02766	Transthyretin	96.73%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	95.84%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.61%	99.15%
CHEMBL2581	P07339	Cathepsin D	94.45%	98.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	91.17%	95.64%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.38%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.39%	90.71%
CHEMBL3038469	P24941	CDK2/Cyclin A	88.84%	91.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.99%	95.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.89%	96.21%
CHEMBL1929	P47989	Xanthine dehydrogenase	87.88%	96.12%
CHEMBL3401	O75469	Pregnane X receptor	87.56%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.75%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.28%	99.23%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.01%	95.78%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	81.91%	90.48%
CHEMBL4530	P00488	Coagulation factor XIII	81.65%	96.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.26%	91.71%

Plants that contains it

• Calocedrus decurrens
• Calocedrus formosana
• Glaucium oxylobum
• Selaginella pulvinata
• Selaginella tamariscina
• Taiwania cryptomerioides

Cross-Links

• PubChem: 44456685
• NPASS: NPC291746
• ChEMBL: CHEMBL272861
• LOTUS: LTS0211659
• wikiData: Q104253138