Eriosemaone D

Details

• Internal ID: aeed522f-23d7-48d2-9b03-63535db78aa7
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Pyranoisoflavonoids
• IUPAC Name: 5,7-dihydroxy-3-(7-hydroxy-2,2-dimethylchromen-6-yl)chromen-4-one
• SMILES (Canonical): CC1(C=CC2=CC(=C(C=C2O1)O)C3=COC4=CC(=CC(=C4C3=O)O)O)C
• SMILES (Isomeric): CC1(C=CC2=CC(=C(C=C2O1)O)C3=COC4=CC(=CC(=C4C3=O)O)O)C
• InChI: InChI=1S/C20H16O6/c1-20(2)4-3-10-5-12(14(22)8-16(10)26-20)13-9-25-17-7-11(21)6-15(23)18(17)19(13)24/h3-9,21-23H,1-2H3
• InChI Key: MAOBJUGJEZAGKU-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₆O₆
• Molecular Weight: 352.30 g/mol
• Exact Mass: 352.09468823 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 3.60

Synonyms

• 5,7-Dihydroxy-3-(7-hydroxy-2,2-dimethylchromen-6-yl)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	98.64%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.54%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.70%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.17%	95.56%
CHEMBL4208	P20618	Proteasome component C5	90.09%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.05%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.66%	99.23%
CHEMBL1929	P47989	Xanthine dehydrogenase	86.59%	96.12%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.86%	93.65%
CHEMBL1951	P21397	Monoamine oxidase A	84.72%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.04%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.74%	94.00%

Plants that contains it

• Eriosema tuberosum

Cross-Links

• PubChem: 10089341
• LOTUS: LTS0035571
• wikiData: Q105160450