Penigequinolone B

Details

• Internal ID: a376b526-ed51-463b-b9e1-99ee3a6bdffa
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Phenylquinolines
• IUPAC Name: (3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2R)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one
• SMILES (Canonical): CC1(CCC(OC1)(C)C=CC2=C(C3=C(C=C2)NC(=O)C(C3(C4=CC=C(C=C4)OC)O)OC)O)C
• SMILES (Isomeric): C[C@@]1(CCC(CO1)(C)C)/C=C/C2=C(C3=C(C=C2)NC(=O)[C@@H]([C@]3(C4=CC=C(C=C4)OC)O)OC)O
• InChI: InChI=1S/C27H33NO6/c1-25(2)14-15-26(3,34-16-25)13-12-17-6-11-20-21(22(17)29)27(31,23(33-5)24(30)28-20)18-7-9-19(32-4)10-8-18/h6-13,23,29,31H,14-16H2,1-5H3,(H,28,30)/b13-12+/t23-,26-,27+/m0/s1
• InChI Key: CVWJKBJRSZXDIW-NURUMYOOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₃NO₆
• Molecular Weight: 467.60 g/mol
• Exact Mass: 467.23078777 g/mol
• Topological Polar Surface Area (TPSA): 97.20 Ų
• XlogP: 3.20

Synonyms

• CHEBI:193560

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	99.74%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.15%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.18%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	96.37%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.08%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.77%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.42%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.10%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.53%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.92%	96.00%
CHEMBL2581	P07339	Cathepsin D	88.06%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.39%	91.07%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.07%	92.94%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.27%	92.88%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.15%	85.30%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.87%	100.00%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	81.29%	88.00%
CHEMBL4208	P20618	Proteasome component C5	80.93%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.82%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 38351019
• LOTUS: LTS0088413
• wikiData: Q104971050