Lophirone E

Details

• Internal ID: e78287cb-7e54-4ff1-b70d-ff76fb8eb8cc
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (E)-1-(2,4-dihydroxyphenyl)-3-[2-(4-hydroxyphenyl)-1-benzofuran-5-yl]prop-2-en-1-one
• SMILES (Canonical): C1=CC(=CC=C1C2=CC3=C(O2)C=CC(=C3)C=CC(=O)C4=C(C=C(C=C4)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C2=CC3=C(O2)C=CC(=C3)/C=C/C(=O)C4=C(C=C(C=C4)O)O)O
• InChI: InChI=1S/C23H16O5/c24-17-5-3-15(4-6-17)23-12-16-11-14(2-10-22(16)28-23)1-9-20(26)19-8-7-18(25)13-21(19)27/h1-13,24-25,27H/b9-1+
• InChI Key: ASHHFRLYDYFCHN-XLUWADSXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₁₆O₅
• Molecular Weight: 372.40 g/mol
• Exact Mass: 372.09977361 g/mol
• Topological Polar Surface Area (TPSA): 90.90 Ų
• XlogP: 5.20

Synonyms

• CHEBI:185765
• LMPK12120075
• (E)-1-(2,4-dihydroxyphenyl)-3-[2-(4-hydroxyphenyl)-1-benzouran-5-yl]prop-2-en-1-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	97.54%	91.11%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	96.27%	95.20%
CHEMBL3194	P02766	Transthyretin	95.45%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.13%	86.33%
CHEMBL242	Q92731	Estrogen receptor beta	92.12%	98.35%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.09%	89.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	91.93%	91.71%
CHEMBL2581	P07339	Cathepsin D	89.45%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.94%	99.15%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.74%	95.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.00%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.66%	95.56%
CHEMBL3038469	P24941	CDK2/Cyclin A	84.98%	91.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.59%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	82.47%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.35%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.69%	85.14%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.66%	92.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.22%	99.17%

Plants that contains it

• Lophira alata
• Lophira lanceolata

Cross-Links

• PubChem: 14376454
• LOTUS: LTS0128115
• wikiData: Q76423761