Rubrolide N

Details

• Internal ID: 31f68d39-3b27-42e0-ad45-95d759008d4c
• Taxonomy: Benzenoids > Phenols > Halophenols > Chlorophenols > O-chlorophenols
• IUPAC Name: (5Z)-3-bromo-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-(3-chloro-4-hydroxyphenyl)furan-2-one
• SMILES (Canonical): C1=CC(=C(C=C1C=C2C(=C(C(=O)O2)Br)C3=CC(=C(C=C3)O)Cl)Br)O
• SMILES (Isomeric): C1=CC(=C(C=C1/C=C\2/C(=C(C(=O)O2)Br)C3=CC(=C(C=C3)O)Cl)Br)O
• InChI: InChI=1S/C17H9Br2ClO4/c18-10-5-8(1-3-12(10)21)6-14-15(16(19)17(23)24-14)9-2-4-13(22)11(20)7-9/h1-7,21-22H/b14-6-
• InChI Key: QHIKKPMDFHDGFT-NSIKDUERSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₉Br₂ClO₄
• Molecular Weight: 472.50 g/mol
• Exact Mass: 471.85356 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 5.00

Synonyms

• 287965-29-1
• DTXSID80420227
• RefChem:180256
• DTXCID30371073
• NSC720857
• CHEMBL2001231
• NSC-720857
• (5Z)-3-bromo-5-[(3-bromo-4-hydroxyphenyl)methylene]-4-(3-chloro-4-hydroxyphenyl)-2(5H)-furanone
• (5Z)-3-Bromo-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-(3-chloro-4-hydroxyphenyl)furan-2(5H)-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	98.76%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.64%	95.56%
CHEMBL1929	P47989	Xanthine dehydrogenase	93.33%	96.12%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.81%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.43%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.32%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	90.83%	94.73%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	90.44%	83.57%
CHEMBL2581	P07339	Cathepsin D	85.29%	98.95%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.28%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.41%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	84.24%	91.49%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	83.76%	95.53%
CHEMBL3194	P02766	Transthyretin	83.46%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.87%	89.00%
CHEMBL4208	P20618	Proteasome component C5	81.73%	90.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.71%	86.92%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.01%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5472704
• LOTUS: LTS0091276
• wikiData: Q82231446