Lophirone A

Details

• Internal ID: 512ab26c-a4d8-4579-b93c-ca24701adce8
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxy-dihydrochalcones
• IUPAC Name: 3-[1-(2,4-dihydroxyphenyl)-3,3-bis(4-hydroxyphenyl)-1-oxopropan-2-yl]-7-hydroxychromen-4-one
• SMILES (Canonical): C1=CC(=CC=C1C(C2=CC=C(C=C2)O)C(C3=COC4=C(C3=O)C=CC(=C4)O)C(=O)C5=C(C=C(C=C5)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C(C2=CC=C(C=C2)O)C(C3=COC4=C(C3=O)C=CC(=C4)O)C(=O)C5=C(C=C(C=C5)O)O)O
• InChI: InChI=1S/C30H22O8/c31-18-5-1-16(2-6-18)27(17-3-7-19(32)8-4-17)28(30(37)22-11-9-20(33)13-25(22)35)24-15-38-26-14-21(34)10-12-23(26)29(24)36/h1-15,27-28,31-35H
• InChI Key: ZPIXFZZVVJUNDO-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₂O₈
• Molecular Weight: 510.50 g/mol
• Exact Mass: 510.13146766 g/mol
• Topological Polar Surface Area (TPSA): 145.00 Ų
• XlogP: 5.10

Synonyms

• 110383-39-6
• 3-[1-(2,4-dihydroxyphenyl)-3,3-bis(4-hydroxyphenyl)-1-oxopropan-2-yl]-7-hydroxychromen-4-one
• CCRIS 5445
• DTXSID80911620
• 3-[1-(2,4-Dihydroxyphenyl)-3,3-bis(4-hydroxyphenyl)-1-oxopropan-2-yl]-7-hydroxy-4H-1-benzopyran-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	99.32%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.46%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.77%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.63%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.41%	95.56%
CHEMBL2535	P11166	Glucose transporter	87.61%	98.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.05%	99.15%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.77%	93.40%
CHEMBL3194	P02766	Transthyretin	83.74%	90.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.52%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	81.84%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.40%	93.65%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.33%	85.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.39%	99.17%
CHEMBL1929	P47989	Xanthine dehydrogenase	80.11%	96.12%

Plants that contains it

• Campylospermum flavum
• Campylospermum glaucum
• Campylospermum sulcatum
• Lophira alata
• Lophira lanceolata
• Ochna afzelii
• Ochna calodendron
• Ochna integerrima

Cross-Links

• PubChem: 5488805
• LOTUS: LTS0223496
• wikiData: Q82881769