Yinyanghuo C

Details

• Internal ID: 879a76ef-8221-4779-8be7-8ee9af122ca4
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Pyranoflavonoids
• IUPAC Name: 2-(2,2-dimethylchromen-6-yl)-5,7-dihydroxychromen-4-one
• SMILES (Canonical): CC1(C=CC2=C(O1)C=CC(=C2)C3=CC(=O)C4=C(C=C(C=C4O3)O)O)C
• SMILES (Isomeric): CC1(C=CC2=C(O1)C=CC(=C2)C3=CC(=O)C4=C(C=C(C=C4O3)O)O)C
• InChI: InChI=1S/C20H16O5/c1-20(2)6-5-12-7-11(3-4-16(12)25-20)17-10-15(23)19-14(22)8-13(21)9-18(19)24-17/h3-10,21-22H,1-2H3
• InChI Key: GPXYBBZISZKRAH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₆O₅
• Molecular Weight: 336.30 g/mol
• Exact Mass: 336.09977361 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 3.00

Synonyms

• 149182-47-8
• 4H-1-Benzopyran-4-one, 2-(2,2-dimethyl-2H-1-benzopyran-6-yl)-5,7-dihydroxy-
• SCHEMBL4216220
• 2-(2,2-dimethylchromen-6-yl)-5,7-dihydroxychromen-4-one
• LMPK12110425

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	98.50%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.69%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	97.24%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.83%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.66%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.63%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.09%	94.00%
CHEMBL3194	P02766	Transthyretin	89.90%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.38%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.96%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.78%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.59%	94.73%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.92%	93.99%
CHEMBL4208	P20618	Proteasome component C5	83.99%	90.00%
CHEMBL2039	P27338	Monoamine oxidase B	83.74%	92.51%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.48%	95.78%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.45%	99.23%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.70%	95.71%
CHEMBL1937	Q92769	Histone deacetylase 2	81.37%	94.75%
CHEMBL1929	P47989	Xanthine dehydrogenase	80.52%	96.12%
CHEMBL2717	Q9HCR9	Phosphodiesterase 11A	80.40%	85.00%

Plants that contains it

• Epimedium brevicornu
• Epimedium sagittatum
• Vancouveria hexandra

Cross-Links

• PubChem: 5315395
• NPASS: NPC134796
• LOTUS: LTS0267592
• wikiData: Q105015236