Hypecorinine

Details

• Internal ID: 52e276a8-59e2-4dbc-86d1-5a142805aac4
• Taxonomy: Organoheterocyclic compounds > Tetrahydroisoquinolines
• IUPAC Name: 6-methylspiro[7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5,7'-9H-[1,3]dioxolo[4,5-h]isochromene]-6'-one
• SMILES (Canonical): CN1CCC2=CC3=C(C=C2C14C(=O)C5=C(CO4)C6=C(C=C5)OCO6)OCO3
• SMILES (Isomeric): CN1CCC2=CC3=C(C=C2C14C(=O)C5=C(CO4)C6=C(C=C5)OCO6)OCO3
• InChI: InChI=1S/C20H17NO6/c1-21-5-4-11-6-16-17(25-9-24-16)7-14(11)20(21)19(22)12-2-3-15-18(26-10-23-15)13(12)8-27-20/h2-3,6-7H,4-5,8-10H2,1H3
• InChI Key: DFLLMUXSZJESOF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₇NO₆
• Molecular Weight: 367.40 g/mol
• Exact Mass: 367.10558726 g/mol
• Topological Polar Surface Area (TPSA): 66.50 Ų
• XlogP: 2.50

Synonyms

• 41787-57-9
• CHEMBL4173190
• 6-methylspiro[7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5,7'-9H-[1,3]dioxolo[4,5-h]isochromene]-6'-one
• BDBM50286644
• AKOS040734918
• FS-7674

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
CHEMBL4040	P28482	MAP kinase ERK2	99.62%	83.82%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	99.01%	93.40%
CHEMBL2581	P07339	Cathepsin D	98.75%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	98.15%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.43%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.29%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.87%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.35%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.69%	100.00%
CHEMBL4208	P20618	Proteasome component C5	87.47%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.21%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	84.85%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.98%	94.00%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	83.46%	90.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.03%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.57%	93.04%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	81.80%	96.39%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.72%	97.50%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.49%	93.99%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	80.42%	82.67%

Plants that contains it

• Corydalis incisa
• Hypecoum erectum
• Hypecoum lactiflorum
• Hypecoum procumbens
• Pteridophyllum racemosum

Cross-Links

• PubChem: 13997263
• LOTUS: LTS0167581
• wikiData: Q104977983