8-Methoxybonducellin

Details

• Internal ID: d3ba40b8-3329-4fe3-ac70-7b55d064b4bc
• Taxonomy: Phenylpropanoids and polyketides > Homoisoflavonoids
• IUPAC Name: (3E)-7-hydroxy-8-methoxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one
• SMILES (Canonical): COC1=CC=C(C=C1)C=C2COC3=C(C2=O)C=CC(=C3OC)O
• SMILES (Isomeric): COC1=CC=C(C=C1)/C=C/2\COC3=C(C2=O)C=CC(=C3OC)O
• InChI: InChI=1S/C18H16O5/c1-21-13-5-3-11(4-6-13)9-12-10-23-17-14(16(12)20)7-8-15(19)18(17)22-2/h3-9,19H,10H2,1-2H3/b12-9+
• InChI Key: WOXQROZUZURVHX-FMIVXFBMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₅
• Molecular Weight: 312.30 g/mol
• Exact Mass: 312.09977361 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 2.90

Synonyms

• 90996-27-3
• (E)-7-hydroxy-8-methoxy-3-(4-methoxybenzylidene)chroman-4-one
• E-8-METHOXYBONDUCELLIN
• CHEMBL2408720
• AKOS040734105
• FS-9147
• (3E)-7-hydroxy-8-methoxy-3-[(4-methoxyphenyl)methylene]chroman-4-one
• (3E)-7-hydroxy-8-methoxy-3-[(4-methoxyphenyl)methylidene]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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.47%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.09%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.87%	91.49%
CHEMBL1929	P47989	Xanthine dehydrogenase	95.03%	96.12%
CHEMBL4208	P20618	Proteasome component C5	93.26%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.11%	99.15%
CHEMBL2581	P07339	Cathepsin D	88.93%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.55%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.63%	99.23%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	84.58%	80.78%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.52%	89.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.66%	90.24%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.83%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.37%	96.09%
CHEMBL1907	P15144	Aminopeptidase N	80.90%	93.31%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	80.28%	82.67%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	80.09%	95.53%

Plants that contains it

• Caesalpinia pulcherrima
• Microdesmis keayana

Cross-Links

• PubChem: 73353608
• LOTUS: LTS0227960
• wikiData: Q105309738