Rubioncolin C

Details

• Internal ID: 8db8a974-2973-4927-ab64-c17a1fde94c3
• Taxonomy: Benzenoids > Naphthalenes > Naphthalenecarboxylic acids and derivatives > Naphthalenecarboxylic acids
• IUPAC Name: methyl 4-(1,4-dioxonaphthalen-2-yl)oxy-1-hydroxy-3-(3-methylbut-2-enyl)naphthalene-2-carboxylate
• InChI: InChI=1S/C27H22O6/c1-15(2)12-13-20-23(27(31)32-3)25(30)18-10-6-7-11-19(18)26(20)33-22-14-21(28)16-8-4-5-9-17(16)24(22)29/h4-12,14,30H,13H2,1-3H3
• InChI Key: UERDSCMBQADHGN-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₂₂O₆
• Molecular Weight: 442.50 g/mol
• Exact Mass: 442.14163842 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 6.40

Synonyms

• 132242-52-5
• methyl 4-(1,4-dioxonaphthalen-2-yl)oxy-1-hydroxy-3-(3-methylbut-2-enyl)naphthalene-2-carboxylate
• 1-Hydroxy-3-(3-methyl-2-butenyl)-4-[(1,4-dihydro-1,4-dioxonaphthalen)-2-yl]naphthalene-2-carboxylic acid methyl ester
• RubioncolinC
• orb1684254
• SCHEMBL27136064
• HFA24252
• HY-N1333
• AKOS032962741
• FS-6869
• CS-0016737
• E88835

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
CHEMBL1951	P21397	Monoamine oxidase A	99.27%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.05%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.86%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.98%	95.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.64%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.50%	95.56%
CHEMBL2535	P11166	Glucose transporter	89.72%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.20%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.15%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	88.11%	94.73%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	87.97%	96.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.41%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.20%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.92%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.78%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.34%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.62%	99.15%

Plants that contains it

• Rubia oncotricha

Cross-Links

• PubChem: 14777447
• LOTUS: LTS0128530
• wikiData: Q105271084