Choisyine

Details

• Internal ID: e8b58ee8-9b26-420e-b718-dc6ab3e77189
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Furanoquinolines
• IUPAC Name: 2-(7,16-dimethoxy-5,12-dioxa-10-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1,6,8,10,13,15-hexaen-4-yl)propan-2-ol
• SMILES (Canonical): CC(C)(C1CC2=C3C(=CC(=C2O1)OC)N=C4C(=C3OC)C=CO4)O
• SMILES (Isomeric): CC(C)(C1CC2=C3C(=CC(=C2O1)OC)N=C4C(=C3OC)C=CO4)O
• InChI: InChI=1S/C18H19NO5/c1-18(2,20)13-7-10-14-11(8-12(21-3)15(10)24-13)19-17-9(5-6-23-17)16(14)22-4/h5-6,8,13,20H,7H2,1-4H3
• InChI Key: OCKCNDIOPSOBNM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₉NO₅
• Molecular Weight: 329.30 g/mol
• Exact Mass: 329.12632271 g/mol
• Topological Polar Surface Area (TPSA): 74.00 Ų
• XlogP: 2.60

Synonyms

• Choisyine
• 2-(4,10-dimethoxy-1,2-dihydrodifuro[2,3-b:3',2'-f]quinolin-2-yl)propan-2-ol
• SCHEMBL23870278
• DTXSID20295552
• NSC103012
• NSC-103012

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	97.62%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.08%	94.00%
CHEMBL5747	Q92793	CREB-binding protein	95.78%	95.12%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.22%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.64%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.91%	85.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.76%	92.62%
CHEMBL1951	P21397	Monoamine oxidase A	89.10%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.94%	96.00%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	87.98%	94.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.95%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.91%	96.09%
CHEMBL2535	P11166	Glucose transporter	84.87%	98.75%
CHEMBL4355	O14976	Serine/threonine-protein kinase GAK	84.56%	89.32%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	84.41%	98.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.31%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.91%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.68%	89.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.63%	92.94%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.32%	100.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.31%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	82.12%	94.73%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	81.52%	96.39%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.98%	95.78%

Plants that contains it

• Choisya ternata

Cross-Links

• PubChem: 266043
• LOTUS: LTS0214049
• wikiData: Q82035532