protopine N-oxide

Details

• Internal ID: 879786bd-df52-4980-9a00-8516906e8d33
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: 15-methyl-15-oxido-7,9,19,21-tetraoxa-15-azoniapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one
• SMILES (Canonical): C[N+]1(CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3)[O-]
• SMILES (Isomeric): C[N+]1(CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3)[O-]
• InChI: InChI=1S/C20H19NO6/c1-21(23)5-4-13-7-18-19(26-10-25-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)27-11-24-17/h2-3,7-8H,4-6,9-11H2,1H3
• InChI Key: FUWVSQIZKKGXNV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₉NO₆
• Molecular Weight: 369.40 g/mol
• Exact Mass: 369.12123733 g/mol
• Topological Polar Surface Area (TPSA): 72.10 Ų
• XlogP: 2.20

Synonyms

• C20H19NO6
• CHEMBL488202
• 87264-51-5
• Bis[1,3]benzodioxolo[4,5-c:5',6'-g]azecin-13(5H)-one, 4,6,7,14-tetrahydro-5-methyl-, 5-oxide; Protopine N-oxide

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
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	99.19%	96.77%
CHEMBL2581	P07339	Cathepsin D	96.58%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.34%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	94.34%	93.40%
CHEMBL1951	P21397	Monoamine oxidase A	93.81%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.63%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	91.65%	94.80%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	89.56%	82.67%
CHEMBL4040	P28482	MAP kinase ERK2	86.57%	83.82%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	85.95%	80.96%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.93%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.29%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.05%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	83.01%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.60%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.59%	96.09%
CHEMBL2535	P11166	Glucose transporter	80.93%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.63%	89.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.39%	93.99%

Plants that contains it

• Macleaya cordata

Cross-Links

• PubChem: 13895182
• LOTUS: LTS0171264
• wikiData: Q105002116