Spiro[7H-indeno[4,5-d]-1,3-dioxole-7,1a(2)(2a(2)H)-isoquinoline]-6,7a(2),8-triol, 3a(2),4a(2),6,8-tetrahydro-6a(2)-methoxy-2a(2)-methyl-, (1a(2)R,6S,8R)-

Details

• Internal ID: e0720d71-15af-4f1a-af9e-096b7098cc76
• Taxonomy: Organoheterocyclic compounds > Tetrahydroisoquinolines
• IUPAC Name: 6-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-6',7,8'-triol
• InChI: InChI=1S/C20H21NO6/c1-21-6-5-10-7-15(25-2)13(22)8-12(10)20(21)18(23)11-3-4-14-17(27-9-26-14)16(11)19(20)24/h3-4,7-8,18-19,22-24H,5-6,9H2,1-2H3
• InChI Key: QORTZZDWGWYNFK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₁NO₆
• Molecular Weight: 371.40 g/mol
• Exact Mass: 371.13688739 g/mol
• Topological Polar Surface Area (TPSA): 91.60 Ų
• XlogP: 0.80

Synonyms

• 64191-01-1
• Spiro[7H-indeno[4,5-d]-1,3-dioxole-7,1a(2)(2a(2)H)-isoquinoline]-6,7a(2),8-triol, 3a(2),4a(2),6,8-tetrahydro-6a(2)-methoxy-2a(2)-methyl-, (1a(2)R,6S,8R)-

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.33%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	98.61%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.58%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.49%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.35%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.47%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.19%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.80%	93.40%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.60%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.40%	92.62%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	90.04%	82.67%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.55%	93.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.39%	94.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.12%	89.62%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.64%	96.77%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.31%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.99%	85.14%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	84.00%	90.24%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	83.84%	91.79%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	83.82%	90.95%
CHEMBL5555	O00767	Acyl-CoA desaturase	83.30%	97.50%
CHEMBL3820	P35557	Hexokinase type IV	82.42%	91.96%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.09%	89.00%
CHEMBL4208	P20618	Proteasome component C5	82.07%	90.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.22%	91.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.82%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.38%	100.00%
CHEMBL2056	P21728	Dopamine D1 receptor	80.30%	91.00%

Plants that contains it

• Corydalis ledebouriana

Cross-Links

• PubChem: 74039138
• LOTUS: LTS0045132
• wikiData: Q105225084