Veprisinium

Details

• Internal ID: 171b9699-8b35-4e97-a3c7-db245b81464c
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones
• IUPAC Name: 2-[(2S)-4,7,8-trimethoxy-9-methyl-2,3-dihydrofuro[2,3-b]quinolin-9-ium-2-yl]propan-2-ol
• SMILES (Canonical): CC(C)(C1CC2=C(C3=C(C(=C(C=C3)OC)OC)[N+](=C2O1)C)OC)O
• SMILES (Isomeric): CC(C)([C@@H]1CC2=C(C3=C(C(=C(C=C3)OC)OC)[N+](=C2O1)C)OC)O
• InChI: InChI=1S/C18H24NO5/c1-18(2,20)13-9-11-15(22-5)10-7-8-12(21-4)16(23-6)14(10)19(3)17(11)24-13/h7-8,13,20H,9H2,1-6H3/q+1/t13-/m0/s1
• InChI Key: JMTFDAITMMIATI-ZDUSSCGKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄NO₅+
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.16544787 g/mol
• Topological Polar Surface Area (TPSA): 61.00 Ų
• XlogP: 2.60

Synonyms

• Veprisinium salt
• 79808-98-3
• 2-[(2S)-4,7,8-trimethoxy-9-methyl-2,3-dihydrofuro[2,3-b]quinolin-9-ium-2-yl]propan-2-ol
• AC1Q4DTB
• AC1L32H5
• AC1Q5857
• CHEBI:9946
• DTXSID801000756
• 2-(1-Hydroxy-1-methylethyl)-1-methyl-4,7,8-trimethoxy-2,3-dihydrofuro(2,3-b)quinolinium
• Q27108527
• 2-(2-Hydroxypropan-2-yl)-4,7,8-trimethoxy-9-methyl-3,9-dihydro-2H-furo[2,3-b]quinolin-1-ium
• Furo(2,3-b)quinolinium, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4,7,8-trimethoxy-9-methyl-, (S)-

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	94.07%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.59%	94.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.75%	89.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.73%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.20%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.81%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	87.27%	91.49%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.24%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.20%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.28%	86.33%
CHEMBL2535	P11166	Glucose transporter	83.92%	98.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.91%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.10%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.21%	97.09%

Plants that contains it

• Vepris louisii

Cross-Links

• PubChem: 133280
• LOTUS: LTS0232210
• wikiData: Q27108527