Gusanlung B

Details

• Internal ID: b72bbcd6-aa37-44a5-817a-29da4139a5ac
• Taxonomy: Alkaloids and derivatives > Protoberberine alkaloids and derivatives
• IUPAC Name: (1S)-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-14-one
• SMILES (Canonical): COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2=O)OCO5)C=C1)OC
• SMILES (Isomeric): COC1=C(C2=C(C[C@H]3C4=CC5=C(C=C4CCN3C2=O)OCO5)C=C1)OC
• InChI: InChI=1S/C20H19NO5/c1-23-15-4-3-12-7-14-13-9-17-16(25-10-26-17)8-11(13)5-6-21(14)20(22)18(12)19(15)24-2/h3-4,8-9,14H,5-7,10H2,1-2H3/t14-/m0/s1
• InChI Key: DESORMZUMYIKSG-AWEZNQCLSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₉NO₅
• Molecular Weight: 353.40 g/mol
• Exact Mass: 353.12632271 g/mol
• Topological Polar Surface Area (TPSA): 57.20 Ų
• XlogP: 2.70

Synonyms

• 79082-05-6
• (1S)-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-14-one
• CHEMBL468974
• DTXSID801000251
• 8H-Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizin-8-one, 5,6,13,13a-tetrahydro-9,10-dimethoxy-, (S)-
• 9,10-Dimethoxy-5,6,13,13a-tetrahydro-2H,8H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-8-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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.47%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.17%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.78%	96.77%
CHEMBL4040	P28482	MAP kinase ERK2	96.27%	83.82%
CHEMBL2581	P07339	Cathepsin D	96.01%	98.95%
CHEMBL261	P00915	Carbonic anhydrase I	95.47%	96.76%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.58%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.95%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.91%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	93.63%	93.40%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.19%	85.14%
CHEMBL1902	P62942	FK506-binding protein 1A	90.57%	97.05%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	90.50%	96.86%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.27%	93.99%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	89.50%	82.67%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	88.75%	82.38%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.01%	92.62%
CHEMBL2056	P21728	Dopamine D1 receptor	86.85%	91.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.73%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.44%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.22%	89.00%
CHEMBL217	P14416	Dopamine D2 receptor	85.84%	95.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.84%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.50%	94.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.28%	89.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.12%	100.00%
CHEMBL4208	P20618	Proteasome component C5	81.90%	90.00%
CHEMBL2535	P11166	Glucose transporter	81.80%	98.75%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.27%	95.78%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	81.09%	90.95%
CHEMBL1951	P21397	Monoamine oxidase A	80.29%	91.49%

Plants that contains it

• Arcangelisia gusanlung
• Coscinium fenestratum
• Pericampylus glaucus

Cross-Links

• PubChem: 133161
• LOTUS: LTS0188752
• wikiData: Q82993705