Leucomelone

Details

• Internal ID: 8063ca8c-244d-4763-a923-0a47b688a563
• Taxonomy: Benzenoids > Phenols > Benzenediols > Catechols
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-3,6-dihydroxy-5-(4-hydroxyphenyl)cyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): C1=CC(=CC=C1C2=C(C(=O)C(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C2=C(C(=O)C(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O)O
• InChI: InChI=1S/C18H12O7/c19-10-4-1-8(2-5-10)13-15(22)17(24)14(18(25)16(13)23)9-3-6-11(20)12(21)7-9/h1-7,19-22,25H
• InChI Key: PNLQLFIVEMDDQE-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₂O₇
• Molecular Weight: 340.30 g/mol
• Exact Mass: 340.05830272 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: 1.90

Synonyms

• 479-63-0
• CHEMBL3238008
• PD127902
• 3,3',4,4'',6'-Pentahydroxy-[1,1':4',1''-terphenyl]-2',5'-dione

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	94.71%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.32%	93.40%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.90%	99.15%
CHEMBL2581	P07339	Cathepsin D	90.15%	98.95%
CHEMBL242	Q92731	Estrogen receptor beta	88.79%	98.35%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.22%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	85.01%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.10%	89.00%
CHEMBL3194	P02766	Transthyretin	82.98%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.45%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.95%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.03%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 135457360
• LOTUS: LTS0080564
• wikiData: Q105212028