Toddaquinoline

Details

• Internal ID: 278bdf4e-4f16-419b-8908-52fd38c29afa
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives
• IUPAC Name: [1,3]benzodioxolo[5,6-h]quinolin-3-ol
• SMILES (Canonical): C1OC2=C(O1)C=C3C(=C2)C=CC4=CC(=CN=C43)O
• SMILES (Isomeric): C1OC2=C(O1)C=C3C(=C2)C=CC4=CC(=CN=C43)O
• InChI: InChI=1S/C14H9NO3/c16-10-3-9-2-1-8-4-12-13(18-7-17-12)5-11(8)14(9)15-6-10/h1-6,16H,7H2
• InChI Key: NKZCRLAOZWABNB-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₉NO₃
• Molecular Weight: 239.23 g/mol
• Exact Mass: 239.058243149 g/mol
• Topological Polar Surface Area (TPSA): 51.60 Ų
• XlogP: 2.90

Synonyms

• CHEMBL470880
• NKZCRLAOZWABNB-UHFFFAOYSA-
• InChI=1/C14H9NO3/c16-10-3-9-2-1-8-4-12-13(18-7-17-12)5-11(8)14(9)15-6-10/h1-6,16H,7H2

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	95.63%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.28%	91.49%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	92.89%	93.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.26%	94.45%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	88.51%	93.24%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.40%	99.15%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.10%	96.77%
CHEMBL2535	P11166	Glucose transporter	86.08%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.74%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.41%	86.33%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.06%	95.78%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.08%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.64%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.63%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.34%	89.00%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	83.14%	85.49%
CHEMBL3401	O75469	Pregnane X receptor	82.54%	94.73%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.43%	92.94%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	81.86%	92.50%
CHEMBL4208	P20618	Proteasome component C5	80.83%	90.00%

Plants that contains it

• Toddalia asiatica
• Zanthoxylum beecheyanum
• Zanthoxylum simulans

Cross-Links

• PubChem: 11390791
• LOTUS: LTS0143747
• wikiData: Q104403039