1,2-Dehydroreticuline

Details

• Internal ID: 9087224f-499b-4677-91e0-da6b1e5bd3f2
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: 1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-7-ol
• SMILES (Canonical): C[N+]1=C(C2=CC(=C(C=C2CC1)OC)O)CC3=CC(=C(C=C3)OC)O
• SMILES (Isomeric): C[N+]1=C(C2=CC(=C(C=C2CC1)OC)O)CC3=CC(=C(C=C3)OC)O
• InChI: InChI=1S/C19H21NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11H,6-8H2,1-3H3,(H-,21,22)/p+1
• InChI Key: ZALYXKJOOUDZCC-UHFFFAOYSA-O
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂NO₄+
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.15488318 g/mol
• Topological Polar Surface Area (TPSA): 61.90 Ų
• XlogP: 2.40

Synonyms

• reticulinylium
• 16202-17-8
• 7-hydroxy-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-3,4-dihydroisoquinolinium
• 1,2-Dehydroreticulinium
• C06167
• SCHEMBL3079881
• CHEBI:18363
• DTXSID60331544
• Q27103030
• 3,4-Dihydro-7-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-(methyl-14C)-isoquinolinium

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.33%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	96.98%	91.49%
CHEMBL2581	P07339	Cathepsin D	94.34%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.12%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.95%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.51%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.27%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.19%	99.17%
CHEMBL2535	P11166	Glucose transporter	88.85%	98.75%
CHEMBL4208	P20618	Proteasome component C5	88.59%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.84%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.47%	95.56%
CHEMBL5747	Q92793	CREB-binding protein	84.55%	95.12%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.33%	90.24%
CHEMBL1255126	O15151	Protein Mdm4	82.02%	90.20%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.62%	92.62%

Plants that contains it

• Xylopia parviflora

Cross-Links

• PubChem: 440930
• LOTUS: LTS0238716
• wikiData: Q27103030