Coulteropine

Details

• Internal ID: e50b12c3-0854-41d8-a1bf-cd61f97f7bbd
• Taxonomy: Alkaloids and derivatives > Protopine alkaloids
• IUPAC Name: 5-methoxy-15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one
• SMILES (Canonical): CN1CCC2=CC3=C(C(=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OC)OCO3
• SMILES (Isomeric): CN1CCC2=CC3=C(C(=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OC)OCO3
• InChI: InChI=1S/C21H21NO6/c1-22-6-5-13-8-17-20(28-11-26-17)21(24-2)18(13)15(23)7-12-3-4-16-19(14(12)9-22)27-10-25-16/h3-4,8H,5-7,9-11H2,1-2H3
• InChI Key: SWBXJEKOHMOEFV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₁NO₆
• Molecular Weight: 383.40 g/mol
• Exact Mass: 383.13688739 g/mol
• Topological Polar Surface Area (TPSA): 66.50 Ų
• XlogP: 2.80

Synonyms

• Cowlteropine
• 6014-62-6
• NSC645319
• 5-methoxy-15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one
• 4,6,7,14-Tetrahydro-12-methoxy-5-methylbis[1,3]benzodioxolo[4,5-c
• Coulteropine (neutral)
• CHEMBL1980707
• SWBXJEKOHMOEFV-UHFFFAOYSA-N
• HY-N8916
• AKOS040761538
• NSC-645319
• 14-Methoxy-7-methyl-6,8,9,16-tetrahydrodi[1,3]benzodioxolo[4,5-c:5,6-g]azecin-15(7H)-one
• 7,13a-Secoberbin-13a-one, 1-methoxy-7-methyl-2,3:9,10-bis(methylenedioxy)-
• Bis[1,3]benzodioxolo[4,5-c:5',6'-g]azecin-13(5H)-one, 4,6,7,14-tetrahydro-12-methoxy-5-methyl-
• NCI60_015456
• CS-0149365
• 14-Methoxy-7-methyl-6,8,9,16-tetrahydrodi[1,3]benzodioxolo[4,5-c:5,6-g]azecin-15(7H)-one #

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	99.35%	96.77%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	96.77%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.41%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.30%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.02%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.88%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.02%	91.11%
CHEMBL4208	P20618	Proteasome component C5	92.64%	90.00%
CHEMBL2056	P21728	Dopamine D1 receptor	92.01%	91.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.53%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.38%	86.33%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	87.47%	81.29%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	87.23%	82.38%
CHEMBL2535	P11166	Glucose transporter	86.51%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.33%	94.00%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	83.43%	82.67%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.12%	94.80%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.30%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.87%	93.99%

Plants that contains it

• Papaver rhoeas

Cross-Links

• PubChem: 371260
• LOTUS: LTS0272038
• wikiData: Q105262580